4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide

C24H33ClN6O5 — CID 71251646

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCN(C(O)O)CC3)ncc2C(=O)NC2CCC(O)CC2)cc1Cl
InChIInChI=1S/C24H33ClN6O5/c1-36-20-7-2-15(12-19(20)25)13-26-21-18(22(33)28-16-3-5-17(32)6-4-16)14-27-23(29-21)30-8-10-31(11-9-30)24(34)35/h2,7,12,14,16-17,24,32,34-35H,3-6,8-11,13H2,1H3,(H,28,33)(H,26,27,29)
InChIKeyMOUCABBHWMWKNW-UHFFFAOYSA-N
MW521.02 g/mol
LogP1.17
Rot. Bonds8

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide (PubChem CID 71251646) has the molecular formula C24H33ClN6O5 and a molecular weight of 521.02 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
PubChem CID71251646
Molecular FormulaC24H33ClN6O5
Molecular Weight521.02 g/mol
Exact Mass520.22
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCN(C(O)O)CC3)ncc2C(=O)NC2CCC(O)CC2)cc1Cl
InChIInChI=1S/C24H33ClN6O5/c1-36-20-7-2-15(12-19(20)25)13-26-21-18(22(33)28-16-3-5-17(32)6-4-16)14-27-23(29-21)30-8-10-31(11-9-30)24(34)35/h2,7,12,14,16-17,24,32,34-35H,3-6,8-11,13H2,1H3,(H,28,33)(H,26,27,29)
InChIKeyMOUCABBHWMWKNW-UHFFFAOYSA-N
XLogP1.17
TPSA143.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride
CID 157174699
disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate
CID 86272889
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 157108383
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 73214471
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 58863257
methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate
CID 58863295
[4-[[2-(5-azaspiro[2.4]heptan-5-yl)-4-[(3-chloro-4-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
CID 144722630
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;formaldehyde
CID 158877926
tert-butyl 4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 118313605
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 156767819
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 71313531
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 72671923

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide (CID 71251646) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CCN(C(O)O)CC3)ncc2C(=O)NC2CCC(O)CC2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The InChIKey is MOUCABBHWMWKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6O5/c1-36-20-7-2-15(12-19(20)25)13-26-21-18(22(33)28-16-3-5-17(32)6-4-16)14-27-23(29-21)30-8-10-31(11-9-30)24(34)35/h2,7,12,14,16-17,24,32,34-35H,3-6,8-11,13H2,1H3,(H,28,33)(H,26,27,29).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 521.02 g/mol, XLogP of 1.17, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 71251646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).