4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

C21H22ClN5 — CID 112929721

IUPAC4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cccc(Cl)c2)nc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C21H22ClN5/c1-15-13-20(24-18-6-4-5-16(22)14-18)26-21(23-15)25-17-7-9-19(10-8-17)27-11-2-3-12-27/h4-10,13-14H,2-3,11-12H2,1H3,(H2,23,24,25,26)
InChIKeyNSDOIUKMJMSOBV-UHFFFAOYSA-N
MW379.90 g/mol
LogP5.53
Rot. Bonds5

About 4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112929721) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112929721
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC Name4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cccc(Cl)c2)nc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C21H22ClN5/c1-15-13-20(24-18-6-4-5-16(22)14-18)26-21(23-15)25-17-7-9-19(10-8-17)27-11-2-3-12-27/h4-10,13-14H,2-3,11-12H2,1H3,(H2,23,24,25,26)
InChIKeyNSDOIUKMJMSOBV-UHFFFAOYSA-N
XLogP5.53
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.90
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112927291
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929622
4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928292
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929623
4-N-(4-bromophenyl)-2-N-(3-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929746
2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928742
2-hydrazinyl-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 80906686
4-N-(3-chlorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112929719
2-N-(4-ethoxyphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112930929
6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112931774
6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112931777
6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112931796

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112929721) is 4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2cccc(Cl)c2)nc(Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is NSDOIUKMJMSOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c1-15-13-20(24-18-6-4-5-16(22)14-18)26-21(23-15)25-17-7-9-19(10-8-17)27-11-2-3-12-27/h4-10,13-14H,2-3,11-12H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 379.90 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112929721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).