4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

C21H23N5O — CID 112904547

IUPAC4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccccc1Nc1ccnc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C21H23N5O/c1-27-19-7-3-2-6-18(19)24-20-12-13-22-21(25-20)23-16-8-10-17(11-9-16)26-14-4-5-15-26/h2-3,6-13H,4-5,14-15H2,1H3,(H2,22,23,24,25)
InChIKeyYGGYAJBQQUZXBI-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.57
Rot. Bonds6

About 4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112904547) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112904547
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccccc1Nc1ccnc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C21H23N5O/c1-27-19-7-3-2-6-18(19)24-20-12-13-22-21(25-20)23-16-8-10-17(11-9-16)26-14-4-5-15-26/h2-3,6-13H,4-5,14-15H2,1H3,(H2,22,23,24,25)
InChIKeyYGGYAJBQQUZXBI-UHFFFAOYSA-N
XLogP4.57
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N-(2-methoxyphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112904592
4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112905033
4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112903597
4-N-(2,3-dimethylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902723
2-N-(2-methoxy-5-methylphenyl)-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112905074
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
4-N-(4-bromophenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904434
4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112882085
4-N-(2-methoxyphenyl)-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112904554
2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906073
2-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904556

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112904547) is 4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is COc1ccccc1Nc1ccnc(Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is YGGYAJBQQUZXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-27-19-7-3-2-6-18(19)24-20-12-13-22-21(25-20)23-16-8-10-17(11-9-16)26-14-4-5-15-26/h2-3,6-13H,4-5,14-15H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 361.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112904547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).