4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

C22H25N5O — CID 112905033

IUPAC4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(C)cc1Nc1ccnc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C22H25N5O/c1-16-5-10-20(28-2)19(15-16)25-21-11-12-23-22(26-21)24-17-6-8-18(9-7-17)27-13-3-4-14-27/h5-12,15H,3-4,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyMZVSVQVGPMZPGN-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.88
Rot. Bonds6

About 4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112905033) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112905033
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(C)cc1Nc1ccnc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C22H25N5O/c1-16-5-10-20(28-2)19(15-16)25-21-11-12-23-22(26-21)24-17-6-8-18(9-7-17)27-13-3-4-14-27/h5-12,15H,3-4,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyMZVSVQVGPMZPGN-UHFFFAOYSA-N
XLogP4.88
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.88
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-methoxy-5-methylphenyl)-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112905074
4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112904547
2-N-(2-methoxyphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112904592
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112904304
N-(2-methoxy-5-methylphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896522
4-N-(2,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112902457
4-N-(2,3-dimethylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902723
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112882085
4-N-(2,4-dimethoxyphenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112905061
4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112903597
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112905095

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112905033) is 4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is COc1ccc(C)cc1Nc1ccnc(Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is MZVSVQVGPMZPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-16-5-10-20(28-2)19(15-16)25-21-11-12-23-22(26-21)24-17-6-8-18(9-7-17)27-13-3-4-14-27/h5-12,15H,3-4,13-14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 375.48 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112905033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).