4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C24H28ClN7O2 — CID 72671923

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCCC1CCCN1c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C24H28ClN7O2/c1-3-17-6-4-11-32(17)24-30-14-18(23(33)29-15-21-26-9-5-10-27-21)22(31-24)28-13-16-7-8-20(34-2)19(25)12-16/h5,7-10,12,14,17H,3-4,6,11,13,15H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyRGVCSJSRJGINMS-UHFFFAOYSA-N
MW481.99 g/mol
LogP3.85
Rot. Bonds9

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 72671923) has the molecular formula C24H28ClN7O2 and a molecular weight of 481.99 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID72671923
Molecular FormulaC24H28ClN7O2
Molecular Weight481.99 g/mol
Exact Mass481.20
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCCC1CCCN1c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C24H28ClN7O2/c1-3-17-6-4-11-32(17)24-30-14-18(23(33)29-15-21-26-9-5-10-27-21)22(31-24)28-13-16-7-8-20(34-2)19(25)12-16/h5,7-10,12,14,17H,3-4,6,11,13,15H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyRGVCSJSRJGINMS-UHFFFAOYSA-N
XLogP3.85
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 9869929
4-[[(3-Chloro-4-methoxyphenyl)methyl]amino]-1-ethyl-n-(4-pyridinylmethyl)-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 9933503
8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 10158747
2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 16115231
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide
CID 118720076
8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
CID 10201022
8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
CID 10227692
8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-pyridin-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 10299334
2-(2-Pyridylmethoxy)-4-(3-chloro-4-methoxybenzylamino)-5-ethoxycarbonylpyrimidine
CID 17848347
[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone
CID 69263799
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 69369908
(S)-(2-hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-acetylpyrimidine
CID 69370083

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 72671923) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is CCC1CCCN1c1ncc(C(=O)NCc2ncccn2)c(NCc2ccc(OC)c(Cl)c2)n1.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is RGVCSJSRJGINMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O2/c1-3-17-6-4-11-32(17)24-30-14-18(23(33)29-15-21-26-9-5-10-27-21)22(31-24)28-13-16-7-8-20(34-2)19(25)12-16/h5,7-10,12,14,17H,3-4,6,11,13,15H2,1-2H3,(H,29,33)(H,28,30,31).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 481.99 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72671923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).