sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride

C30H46BrCl2N6NaO8 — CID 167711420

IUPACsodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride
SMILESCC(C)(C)OC(=O)N(Cc1cnc(Cl)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(=O)OC(C)(C)C.Clc1ncc(CBr)cn1.[H-].[Na+]
InChIInChI=1S/C15H22ClN3O4.C10H19NO4.C5H4BrClN2.Na.H/c1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)9-10-7-17-11(16)18-8-10;1-9(2,3)14-7(12)11-8(13)15-10(4,5)6;6-1-4-2-8-5(7)9-3-4;;/h7-8H,9H2,1-6H3;1-6H3,(H,11,12,13);2-3H,1H2;;/q;;;+1;-1
InChIKeySLZOPRDJLYAEEJ-UHFFFAOYSA-N
MW792.53 g/mol
LogP5.39
Rot. Bonds3

About sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride

sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride (PubChem CID 167711420) has the molecular formula C30H46BrCl2N6NaO8 and a molecular weight of 792.53 g/mol. Its IUPAC name is sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride.

Molecular Properties

Compound Namesodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride
PubChem CID167711420
Molecular FormulaC30H46BrCl2N6NaO8
Molecular Weight792.53 g/mol
Exact Mass790.18
IUPAC Namesodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride
SMILESCC(C)(C)OC(=O)N(Cc1cnc(Cl)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(=O)OC(C)(C)C.Clc1ncc(CBr)cn1.[H-].[Na+]
InChIInChI=1S/C15H22ClN3O4.C10H19NO4.C5H4BrClN2.Na.H/c1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)9-10-7-17-11(16)18-8-10;1-9(2,3)14-7(12)11-8(13)15-10(4,5)6;6-1-4-2-8-5(7)9-3-4;;/h7-8H,9H2,1-6H3;1-6H3,(H,11,12,13);2-3H,1H2;;/q;;;+1;-1
InChIKeySLZOPRDJLYAEEJ-UHFFFAOYSA-N
XLogP5.39
TPSA172.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride with MolForge

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Related Compounds

tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate
CID 137357347
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate
CID 176910571
tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate
CID 87330988
5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(bromomethyl)-2-methylbenzoic acid
CID 67717072
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)pyridine-2-carboxylic acid
CID 169102531
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate
CID 154998338
tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134191898
tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118318074
tert-butyl N-[2-[[3-(2-chloropyrimidin-5-yl)phenyl]methyl-ethylamino]-2-oxoethyl]carbamate
CID 88768834
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446

Frequently Asked Questions

What is the IUPAC name of sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride?
The IUPAC name of sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride (CID 167711420) is sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride.
What is the SMILES notation for sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride?
The canonical SMILES for sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride is CC(C)(C)OC(=O)N(Cc1cnc(Cl)nc1)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(=O)OC(C)(C)C.Clc1ncc(CBr)cn1.[H-].[Na+].
What is the InChIKey of sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride?
The InChIKey is SLZOPRDJLYAEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O4.C10H19NO4.C5H4BrClN2.Na.H/c1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)9-10-7-17-11(16)18-8-10;1-9(2,3)14-7(12)11-8(13)15-10(4,5)6;6-1-4-2-8-5(7)9-3-4;;/h7-8H,9H2,1-6H3;1-6H3,(H,11,12,13);2-3H,1H2;;/q;;;+1;-1.
What are the key properties of sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride?
sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride has a molecular weight of 792.53 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride is sourced from PubChem (CID 167711420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).