tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C14H20ClN3O4 — CID 75529918

IUPACtert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Cl)n1
InChIInChI=1S/C14H20ClN3O4/c1-13(2,3)21-11(19)18(12(20)22-14(4,5)6)10-16-8-7-9(15)17-10/h7-8H,1-6H3
InChIKeyLTWPYVSBBSMSNR-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.81
Rot. Bonds1

About tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 75529918) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID75529918
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Nametert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Cl)n1
InChIInChI=1S/C14H20ClN3O4/c1-13(2,3)21-11(19)18(12(20)22-14(4,5)6)10-16-8-7-9(15)17-10/h7-8H,1-6H3
InChIKeyLTWPYVSBBSMSNR-UHFFFAOYSA-N
XLogP3.81
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(4-iodopyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73425289
tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
tert-butyl N-[4-(2-bromoacetyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163250241
tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123547852
2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid
CID 162076488
tert-butyl N-(2-bromopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142721523
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate
CID 166129397
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 138755814
tert-butyl N-[6-chloro-3-(N,S-dimethylsulfonimidoyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176774464
tert-butyl N-(6-chlorothieno[2,3-b]pyridin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172542592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 75529918) is tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Cl)n1.
What is the InChIKey of tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LTWPYVSBBSMSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O4/c1-13(2,3)21-11(19)18(12(20)22-14(4,5)6)10-16-8-7-9(15)17-10/h7-8H,1-6H3.
What are the key properties of tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 329.78 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 75529918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).