2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine

C22H26N6 — CID 112873481

IUPAC2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCc2cccnc2)cc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C22H26N6/c1-17-25-21(24-16-18-6-5-11-23-15-18)14-22(26-17)27-19-7-9-20(10-8-19)28-12-3-2-4-13-28/h5-11,14-15H,2-4,12-13,16H2,1H3,(H2,24,25,26,27)
InChIKeyHUSWSHYBKQFROR-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.53
Rot. Bonds6

About 2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine

2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 112873481) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
PubChem CID112873481
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCc2cccnc2)cc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C22H26N6/c1-17-25-21(24-16-18-6-5-11-23-15-18)14-22(26-17)27-19-7-9-20(10-8-19)28-12-3-2-4-13-28/h5-11,14-15H,2-4,12-13,16H2,1H3,(H2,24,25,26,27)
InChIKeyHUSWSHYBKQFROR-UHFFFAOYSA-N
XLogP4.53
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.53
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-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893631
6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919680
6-methyl-4-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919678
6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112872409
6-N-butyl-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112867983
2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112915742
azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109370993
6-hydrazinyl-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 80907284
6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112916171
2-methyl-6-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112870708
4-N-(2,3-dimethylphenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112873428
N-(4-piperidin-1-ylphenyl)-2-(pyridin-3-ylmethylamino)acetamide
CID 44754054

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine (CID 112873481) is 2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine is Cc1nc(NCc2cccnc2)cc(Nc2ccc(N3CCCCC3)cc2)n1.
What is the InChIKey of 2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is HUSWSHYBKQFROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-17-25-21(24-16-18-6-5-11-23-15-18)14-22(26-17)27-19-7-9-20(10-8-19)28-12-3-2-4-13-28/h5-11,14-15H,2-4,12-13,16H2,1H3,(H2,24,25,26,27).
What are the key properties of 2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 374.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112873481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).