4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine

C21H22ClN5 — CID 112903597

IUPAC4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESClc1ccccc1Nc1ccnc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C21H22ClN5/c22-18-6-2-3-7-19(18)25-20-12-13-23-21(26-20)24-16-8-10-17(11-9-16)27-14-4-1-5-15-27/h2-3,6-13H,1,4-5,14-15H2,(H2,23,24,25,26)
InChIKeyBGMGWYZJQVHSFN-UHFFFAOYSA-N
MW379.90 g/mol
LogP5.61
Rot. Bonds5

About 4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine

4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112903597) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is 4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112903597
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC Name4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESClc1ccccc1Nc1ccnc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C21H22ClN5/c22-18-6-2-3-7-19(18)25-20-12-13-23-21(26-20)24-16-8-10-17(11-9-16)27-14-4-1-5-15-27/h2-3,6-13H,1,4-5,14-15H2,(H2,23,24,25,26)
InChIKeyBGMGWYZJQVHSFN-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
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

4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112904547
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929623
4-N-(2,3-dimethylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902723
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929622
2-N-(2-methoxyphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112904592
3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965808
2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906073
4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112882085
4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112891976
4-N-(2-chlorophenyl)-2-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112903612
2-N-(4-piperidin-1-ylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881881
2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 116796160

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112903597) is 4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine is Clc1ccccc1Nc1ccnc(Nc2ccc(N3CCCCC3)cc2)n1.
What is the InChIKey of 4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is BGMGWYZJQVHSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c22-18-6-2-3-7-19(18)25-20-12-13-23-21(26-20)24-16-8-10-17(11-9-16)27-14-4-1-5-15-27/h2-3,6-13H,1,4-5,14-15H2,(H2,23,24,25,26).
What are the key properties of 4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 379.90 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112903597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).