6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine

C22H25ClN4 — CID 155663871

IUPAC6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCN(CC)c1cc(Cl)nc(NCc2cccc(-c3ccccc3)c2C)n1
InChIInChI=1S/C22H25ClN4/c1-4-27(5-2)21-14-20(23)25-22(26-21)24-15-18-12-9-13-19(16(18)3)17-10-7-6-8-11-17/h6-14H,4-5,15H2,1-3H3,(H,24,25,26)
InChIKeyRQBOSKLAIBZEMP-UHFFFAOYSA-N
MW380.92 g/mol
LogP5.56
Rot. Bonds7

About 6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine

6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 155663871) has the molecular formula C22H25ClN4 and a molecular weight of 380.92 g/mol. Its IUPAC name is 6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID155663871
Molecular FormulaC22H25ClN4
Molecular Weight380.92 g/mol
Exact Mass380.18
IUPAC Name6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCN(CC)c1cc(Cl)nc(NCc2cccc(-c3ccccc3)c2C)n1
InChIInChI=1S/C22H25ClN4/c1-4-27(5-2)21-14-20(23)25-22(26-21)24-15-18-12-9-13-19(16(18)3)17-10-7-6-8-11-17/h6-14H,4-5,15H2,1-3H3,(H,24,25,26)
InChIKeyRQBOSKLAIBZEMP-UHFFFAOYSA-N
XLogP5.56
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine (CID 155663871) is 6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine is CCN(CC)c1cc(Cl)nc(NCc2cccc(-c3ccccc3)c2C)n1.
What is the InChIKey of 6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is RQBOSKLAIBZEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4/c1-4-27(5-2)21-14-20(23)25-22(26-21)24-15-18-12-9-13-19(16(18)3)17-10-7-6-8-11-17/h6-14H,4-5,15H2,1-3H3,(H,24,25,26).
What are the key properties of 6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine?
6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 380.92 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N,4-N-diethyl-2-N-[(2-methyl-3-phenylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155663871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).