N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide

C26H31N5O4S — CID 67479422

IUPACN-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCSC(C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H31N5O4S/c1-17-5-7-18(8-6-17)15-28-25(32)22-16-31(11-12-36-22)23-9-10-27-26(30-23)29-19-13-20(33-2)24(35-4)21(14-19)34-3/h5-10,13-14,22H,11-12,15-16H2,1-4H3,(H,28,32)(H,27,29,30)
InChIKeyNFRBETUKEQVVAN-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.79
Rot. Bonds9

About N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide

N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide (PubChem CID 67479422) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide
PubChem CID67479422
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC NameN-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCSC(C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H31N5O4S/c1-17-5-7-18(8-6-17)15-28-25(32)22-16-31(11-12-36-22)23-9-10-27-26(30-23)29-19-13-20(33-2)24(35-4)21(14-19)34-3/h5-10,13-14,22H,11-12,15-16H2,1-4H3,(H,28,32)(H,27,29,30)
InChIKeyNFRBETUKEQVVAN-UHFFFAOYSA-N
XLogP3.79
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(4-phenylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 76510733
N-[(3-methylphenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 76511394
4-[2-[[(4-methylphenyl)methylamino]methyl]morpholin-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 123974274
(3S)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53495177
1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888949
1-[2-[4-(dimethylcarbamoyl)anilino]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 123656604
(3S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 54596951
(3S)-1-[2-(3-chloroanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 57326601
(3S)-N-[(2-chlorophenyl)methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 57326994
2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide
CID 142727190
4-N-[(4-methoxyphenyl)methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112892502
(2S,4R)-1-[2-[[2-[2-[2-[2-[2-[5-[[4-[6-(3-ethylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138694469

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide (CID 67479422) is N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide is COc1cc(Nc2nccc(N3CCSC(C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide?
The InChIKey is NFRBETUKEQVVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-17-5-7-18(8-6-17)15-28-25(32)22-16-31(11-12-36-22)23-9-10-27-26(30-23)29-19-13-20(33-2)24(35-4)21(14-19)34-3/h5-10,13-14,22H,11-12,15-16H2,1-4H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide?
N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]thiomorpholine-2-carboxamide is sourced from PubChem (CID 67479422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).