2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid

C17H25ClN4O4 — CID 146273886

IUPAC2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid
SMILESCC1(NC(=O)OC(C)(C)C)CCC(Nc2nc(Cl)ncc2C(=O)O)CC1
InChIInChI=1S/C17H25ClN4O4/c1-16(2,3)26-15(25)22-17(4)7-5-10(6-8-17)20-12-11(13(23)24)9-19-14(18)21-12/h9-10H,5-8H2,1-4H3,(H,22,25)(H,23,24)(H,19,20,21)
InChIKeyKIDKNWAPTYNCMO-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.47
Rot. Bonds4

About 2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid

2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 146273886) has the molecular formula C17H25ClN4O4 and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid
PubChem CID146273886
Molecular FormulaC17H25ClN4O4
Molecular Weight384.86 g/mol
Exact Mass384.16
IUPAC Name2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid
SMILESCC1(NC(=O)OC(C)(C)C)CCC(Nc2nc(Cl)ncc2C(=O)O)CC1
InChIInChI=1S/C17H25ClN4O4/c1-16(2,3)26-15(25)22-17(4)7-5-10(6-8-17)20-12-11(13(23)24)9-19-14(18)21-12/h9-10H,5-8H2,1-4H3,(H,22,25)(H,23,24)(H,19,20,21)
InChIKeyKIDKNWAPTYNCMO-UHFFFAOYSA-N
XLogP3.47
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

4-[(4-aminocyclohexyl)amino]-2-chloropyrimidine-5-carboxylic acid
CID 89127830
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
CID 135200676
2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158603759
[2-chloro-4-(cyclopropylamino)pyrimidin-5-yl]-silylmethanone
CID 162245679
tert-butyl N-[4-[(5-amino-1-phosphanylpyrrolo[2,3-b]pyridin-4-yl)amino]-1-methylcyclohexyl]carbamate
CID 171722018
2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid
CID 156776378
4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 171482996
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 175562061
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
tert-butyl N-[[3-[(2,5-dichloropyrimidin-4-yl)amino]cycloheptyl]methyl]carbamate
CID 123773670
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid (CID 146273886) is 2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid is CC1(NC(=O)OC(C)(C)C)CCC(Nc2nc(Cl)ncc2C(=O)O)CC1.
What is the InChIKey of 2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is KIDKNWAPTYNCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O4/c1-16(2,3)26-15(25)22-17(4)7-5-10(6-8-17)20-12-11(13(23)24)9-19-14(18)21-12/h9-10H,5-8H2,1-4H3,(H,22,25)(H,23,24)(H,19,20,21).
What are the key properties of 2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid?
2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 384.86 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 146273886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).