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

C21H22ClN5O — CID 112866020

IUPAC4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccc(N4CCCC4)cc3)ncn2)cc1Cl
InChIInChI=1S/C21H22ClN5O/c1-28-19-9-6-16(12-18(19)22)26-21-13-20(23-14-24-21)25-15-4-7-17(8-5-15)27-10-2-3-11-27/h4-9,12-14H,2-3,10-11H2,1H3,(H2,23,24,25,26)
InChIKeyJDVZUEGHURSJIX-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.23
Rot. Bonds6

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

4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 112866020) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
PubChem CID112866020
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccc(N4CCCC4)cc3)ncn2)cc1Cl
InChIInChI=1S/C21H22ClN5O/c1-28-19-9-6-16(12-18(19)22)26-21-13-20(23-14-24-21)25-15-4-7-17(8-5-15)27-10-2-3-11-27/h4-9,12-14H,2-3,10-11H2,1H3,(H2,23,24,25,26)
InChIKeyJDVZUEGHURSJIX-UHFFFAOYSA-N
XLogP5.23
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.23
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

4-N-(3,4-dimethoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112866539
N-(3-chloro-4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968425
4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192962
N-(3-chloro-4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 16805593
4-N-(3-chloro-4-methoxyphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80762786
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112866008
6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112860298
6-N-(3-chloro-4-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112866035
N-(4-chloro-3-methylphenyl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 122282462
6-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112855212
4-N-(3-chloro-4-methoxyphenyl)-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859096

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine (CID 112866020) is 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is COc1ccc(Nc2cc(Nc3ccc(N4CCCC4)cc3)ncn2)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is JDVZUEGHURSJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-28-19-9-6-16(12-18(19)22)26-21-13-20(23-14-24-21)25-15-4-7-17(8-5-15)27-10-2-3-11-27/h4-9,12-14H,2-3,10-11H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine?
4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 395.89 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112866020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).