tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

C27H35ClN6O4 — CID 58325203

IUPACtert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1[N+](=O)[O-])(C3)C2
InChIInChI=1S/C27H35ClN6O4/c1-26(2,3)38-25(35)32-22-18-8-16-9-19(22)12-27(10-16,11-18)15-31-23-21(34(36)37)14-30-24(33-23)29-13-17-6-4-5-7-20(17)28/h4-7,14,16,18-19,22H,8-13,15H2,1-3H3,(H,32,35)(H2,29,30,31,33)/t16?,18-,19+,22?,27?
InChIKeyNHOGKHBYOCVWJN-ZGLFVULVSA-N
MW543.07 g/mol
LogP5.78
Rot. Bonds8

About tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (PubChem CID 58325203) has the molecular formula C27H35ClN6O4 and a molecular weight of 543.07 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
PubChem CID58325203
Molecular FormulaC27H35ClN6O4
Molecular Weight543.07 g/mol
Exact Mass542.24
IUPAC Nametert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1[N+](=O)[O-])(C3)C2
InChIInChI=1S/C27H35ClN6O4/c1-26(2,3)38-25(35)32-22-18-8-16-9-19(22)12-27(10-16,11-18)15-31-23-21(34(36)37)14-30-24(33-23)29-13-17-6-4-5-7-20(17)28/h4-7,14,16,18-19,22H,8-13,15H2,1-3H3,(H,32,35)(H2,29,30,31,33)/t16?,18-,19+,22?,27?
InChIKeyNHOGKHBYOCVWJN-ZGLFVULVSA-N
XLogP5.78
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (CID 58325203) is tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is CC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1[N+](=O)[O-])(C3)C2.
What is the InChIKey of tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The InChIKey is NHOGKHBYOCVWJN-ZGLFVULVSA-N. The full InChI is InChI=1S/C27H35ClN6O4/c1-26(2,3)38-25(35)32-22-18-8-16-9-19(22)12-27(10-16,11-18)15-31-23-21(34(36)37)14-30-24(33-23)29-13-17-6-4-5-7-20(17)28/h4-7,14,16,18-19,22H,8-13,15H2,1-3H3,(H,32,35)(H2,29,30,31,33)/t16?,18-,19+,22?,27?.
What are the key properties of tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate has a molecular weight of 543.07 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58325203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).