4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine

C19H25N5 — CID 162645460

IUPAC4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2ccc(C)c(C3=CCNCCC3)c2)n1
InChIInChI=1S/C19H25N5/c1-13-6-7-16(12-17(13)15-5-4-9-21-10-8-15)23-19-22-14(2)11-18(20-3)24-19/h6-8,11-12,21H,4-5,9-10H2,1-3H3,(H2,20,22,23,24)
InChIKeyYBKZQRANOVULPZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.65
Rot. Bonds4

About 4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine

4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 162645460) has the molecular formula C19H25N5 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID162645460
Molecular FormulaC19H25N5
Molecular Weight323.44 g/mol
Exact Mass323.21
IUPAC Name4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2ccc(C)c(C3=CCNCCC3)c2)n1
InChIInChI=1S/C19H25N5/c1-13-6-7-16(12-17(13)15-5-4-9-21-10-8-15)23-19-22-14(2)11-18(20-3)24-19/h6-8,11-12,21H,4-5,9-10H2,1-3H3,(H2,20,22,23,24)
InChIKeyYBKZQRANOVULPZ-UHFFFAOYSA-N
XLogP3.65
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine (CID 162645460) is 4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine is CNc1cc(C)nc(Nc2ccc(C)c(C3=CCNCCC3)c2)n1.
What is the InChIKey of 4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is YBKZQRANOVULPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5/c1-13-6-7-16(12-17(13)15-5-4-9-21-10-8-15)23-19-22-14(2)11-18(20-3)24-19/h6-8,11-12,21H,4-5,9-10H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine?
4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 323.44 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162645460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).