6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine

C22H27N5 — CID 112879731

IUPAC6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
SMILESCCCCNc1cc(N(C)CCc2ccncc2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H27N5/c1-3-4-13-24-20-17-21(26-22(25-20)19-8-6-5-7-9-19)27(2)16-12-18-10-14-23-15-11-18/h5-11,14-15,17H,3-4,12-13,16H2,1-2H3,(H,24,25,26)
InChIKeyZPPNWJQMGBYDET-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.43
Rot. Bonds9

About 6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine

6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine (PubChem CID 112879731) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
PubChem CID112879731
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
SMILESCCCCNc1cc(N(C)CCc2ccncc2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H27N5/c1-3-4-13-24-20-17-21(26-22(25-20)19-8-6-5-7-9-19)27(2)16-12-18-10-14-23-15-11-18/h5-11,14-15,17H,3-4,12-13,16H2,1-2H3,(H,24,25,26)
InChIKeyZPPNWJQMGBYDET-UHFFFAOYSA-N
XLogP4.43
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-N-(2-methoxyethyl)-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112880263
4-N-methyl-6-N-propyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4,6-triamine
CID 80773723
4-N-methyl-6-N-(3-phenylpropyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861804
6-methyl-2-phenyl-N-(2-pyridin-4-ylethyl)pyrimidin-4-amine
CID 50957101
4-N-benzyl-6-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-phenylpyrimidine-4,6-diamine
CID 112880706
6-N-[2-(dimethylamino)ethyl]-2-phenyl-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112880717
6-N-butyl-2-phenyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112879729
4-N,2-dimethyl-6-N-(3-methylbutyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112874371
6-N-butan-2-yl-4-N-butyl-4-N-methyl-2-phenylpyrimidine-4,6-diamine
CID 112879896
4-N-pentyl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879234
4-N,4-N-diethyl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879230
2-N,4-N-dibutyl-2-N-methyl-6-phenylpyrimidine-2,4-diamine
CID 112933584

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine (CID 112879731) is 6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine is CCCCNc1cc(N(C)CCc2ccncc2)nc(-c2ccccc2)n1.
What is the InChIKey of 6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is ZPPNWJQMGBYDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-3-4-13-24-20-17-21(26-22(25-20)19-8-6-5-7-9-19)27(2)16-12-18-10-14-23-15-11-18/h5-11,14-15,17H,3-4,12-13,16H2,1-2H3,(H,24,25,26).
What are the key properties of 6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine?
6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 361.49 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-4-N-methyl-2-phenyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112879731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).