4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide

C24H32ClN5O4 — CID 118158010

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NC2CCC(O)CC2)cc1Cl
InChIInChI=1S/C24H32ClN5O4/c1-34-21-9-4-15(11-20(21)25)12-26-22-19(23(33)28-16-5-7-18(32)8-6-16)13-27-24(29-22)30-10-2-3-17(30)14-31/h4,9,11,13,16-18,31-32H,2-3,5-8,10,12,14H2,1H3,(H,28,33)(H,26,27,29)/t16?,17-,18?/m0/s1
InChIKeyFUMVCIGWRQNMPD-ADKAHSJRSA-N
MW490.00 g/mol
LogP2.75
Rot. Bonds8

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 118158010) has the molecular formula C24H32ClN5O4 and a molecular weight of 490.00 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID118158010
Molecular FormulaC24H32ClN5O4
Molecular Weight490.00 g/mol
Exact Mass489.21
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NC2CCC(O)CC2)cc1Cl
InChIInChI=1S/C24H32ClN5O4/c1-34-21-9-4-15(11-20(21)25)12-26-22-19(23(33)28-16-5-7-18(32)8-6-16)13-27-24(29-22)30-10-2-3-17(30)14-31/h4,9,11,13,16-18,31-32H,2-3,5-8,10,12,14H2,1H3,(H,28,33)(H,26,27,29)/t16?,17-,18?/m0/s1
InChIKeyFUMVCIGWRQNMPD-ADKAHSJRSA-N
XLogP2.75
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 118158010) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NC2CCC(O)CC2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is FUMVCIGWRQNMPD-ADKAHSJRSA-N. The full InChI is InChI=1S/C24H32ClN5O4/c1-34-21-9-4-15(11-20(21)25)12-26-22-19(23(33)28-16-5-7-18(32)8-6-16)13-27-24(29-22)30-10-2-3-17(30)14-31/h4,9,11,13,16-18,31-32H,2-3,5-8,10,12,14H2,1H3,(H,28,33)(H,26,27,29)/t16?,17-,18?/m0/s1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 490.00 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118158010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).