2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide

C23H26N6O2 — CID 135544082

IUPAC2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(NC3CCN(Cc4ccccc4)C3)[nH]c(=O)c2C(N)=O)c1
InChIInChI=1S/C23H26N6O2/c1-15-6-5-9-17(12-15)25-21-19(20(24)30)22(31)28-23(27-21)26-18-10-11-29(14-18)13-16-7-3-2-4-8-16/h2-9,12,18H,10-11,13-14H2,1H3,(H2,24,30)(H3,25,26,27,28,31)
InChIKeyOBPKKLXMXPKFIU-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.61
Rot. Bonds7

About 2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide

2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 135544082) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID135544082
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(NC3CCN(Cc4ccccc4)C3)[nH]c(=O)c2C(N)=O)c1
InChIInChI=1S/C23H26N6O2/c1-15-6-5-9-17(12-15)25-21-19(20(24)30)22(31)28-23(27-21)26-18-10-11-29(14-18)13-16-7-3-2-4-8-16/h2-9,12,18H,10-11,13-14H2,1H3,(H2,24,30)(H3,25,26,27,28,31)
InChIKeyOBPKKLXMXPKFIU-UHFFFAOYSA-N
XLogP2.61
TPSA116.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-(3,5-dimethylphenyl)pyrrolidin-3-amine
CID 43150672
N-(3-methylphenyl)-1-(2-phenylethyl)pyrrolidin-3-amine
CID 61211943
2-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1H-pyrimidin-6-one
CID 135719651
6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136783626
2-[(1-benzylpiperidin-4-yl)amino]-N-(3-methylphenyl)pyridine-3-carboxamide
CID 90394099
1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
CID 158544684
4-N-(1-benzylpyrrolidin-3-yl)-2-methylpyrimidine-4,6-diamine
CID 130559123
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate
CID 86603759
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
1-benzyl-N-(2,6-dichlorophenyl)pyrrolidin-3-amine
CID 65469717
ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
CID 86603664
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-fluoropyridine-3-carboxylate
CID 68963376

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide (CID 135544082) is 2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide is Cc1cccc(Nc2nc(NC3CCN(Cc4ccccc4)C3)[nH]c(=O)c2C(N)=O)c1.
What is the InChIKey of 2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is OBPKKLXMXPKFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-15-6-5-9-17(12-15)25-21-19(20(24)30)22(31)28-23(27-21)26-18-10-11-29(14-18)13-16-7-3-2-4-8-16/h2-9,12,18H,10-11,13-14H2,1H3,(H2,24,30)(H3,25,26,27,28,31).
What are the key properties of 2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide?
2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 135544082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).