tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C23H37ClN4O6 — CID 87519159

IUPACtert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCO)N(CCCOc1nc(Cl)ncc1C1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H37ClN4O6/c1-22(2,3)33-20(30)26-17(10-12-29)28(21(31)34-23(4,5)6)11-7-13-32-18-16(15-8-9-15)14-25-19(24)27-18/h14-15,17,29H,7-13H2,1-6H3,(H,26,30)
InChIKeyMLHFAFASPBNHNF-UHFFFAOYSA-N
MW501.02 g/mol
LogP4.25
Rot. Bonds10

About tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 87519159) has the molecular formula C23H37ClN4O6 and a molecular weight of 501.02 g/mol. Its IUPAC name is tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID87519159
Molecular FormulaC23H37ClN4O6
Molecular Weight501.02 g/mol
Exact Mass500.24
IUPAC Nametert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCO)N(CCCOc1nc(Cl)ncc1C1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H37ClN4O6/c1-22(2,3)33-20(30)26-17(10-12-29)28(21(31)34-23(4,5)6)11-7-13-32-18-16(15-8-9-15)14-25-19(24)27-18/h14-15,17,29H,7-13H2,1-6H3,(H,26,30)
InChIKeyMLHFAFASPBNHNF-UHFFFAOYSA-N
XLogP4.25
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.02
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915386
tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate
CID 178016977
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
CID 24729723
tert-butyl N-[1-[(2,4-dichloropyrimidin-5-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71632178
tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate
CID 91404455
tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate
CID 70963713
3-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103740515
tert-butyl N-(2-chloropyrimidin-4-yl)-N-(cyclopropylmethyl)carbamate
CID 154776228
tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate
CID 147998157
tert-butyl N-[(2S)-4-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 169302219
tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 87519159) is tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(C)(C)OC(=O)NC(CCO)N(CCCOc1nc(Cl)ncc1C1CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is MLHFAFASPBNHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN4O6/c1-22(2,3)33-20(30)26-17(10-12-29)28(21(31)34-23(4,5)6)11-7-13-32-18-16(15-8-9-15)14-25-19(24)27-18/h14-15,17,29H,7-13H2,1-6H3,(H,26,30).
What are the key properties of tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 501.02 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-chloro-5-cyclopropylpyrimidin-4-yl)oxypropyl]-N-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 87519159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).