4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine

C22H25N5O2 — CID 112866539

IUPAC4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccc(N4CCCC4)cc3)ncn2)cc1OC
InChIInChI=1S/C22H25N5O2/c1-28-19-10-7-17(13-20(19)29-2)26-22-14-21(23-15-24-22)25-16-5-8-18(9-6-16)27-11-3-4-12-27/h5-10,13-15H,3-4,11-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyBBDJQQMWUXVJBI-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.58
Rot. Bonds7

About 4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine

4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 112866539) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
PubChem CID112866539
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccc(N4CCCC4)cc3)ncn2)cc1OC
InChIInChI=1S/C22H25N5O2/c1-28-19-10-7-17(13-20(19)29-2)26-22-14-21(23-15-24-22)25-16-5-8-18(9-6-16)27-11-3-4-12-27/h5-10,13-15H,3-4,11-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyBBDJQQMWUXVJBI-UHFFFAOYSA-N
XLogP4.58
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112866020
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
4-N-(3,4-dimethoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80759827
6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112860298
[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341750
4-N-(3,4-difluorophenyl)-6-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112866560
4-N-(2,6-difluorophenyl)-6-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112866559
6-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112855212
4-N-(2,5-dimethoxyphenyl)-6-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112866453
4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112864034
6-(azepan-1-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 112864677
2-N-(2-methoxy-5-methylphenyl)-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112905074

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (CID 112866539) is 4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is COc1ccc(Nc2cc(Nc3ccc(N4CCCC4)cc3)ncn2)cc1OC.
What is the InChIKey of 4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is BBDJQQMWUXVJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-28-19-10-7-17(13-20(19)29-2)26-22-14-21(23-15-24-22)25-16-5-8-18(9-6-16)27-11-3-4-12-27/h5-10,13-15H,3-4,11-12H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 391.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112866539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).