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

C19H25N5O — CID 154815704

IUPAC2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2ccc(OC)c(C3=CCNCCC3)c2)n1
InChIInChI=1S/C19H25N5O/c1-13-11-18(20-2)24-19(22-13)23-15-6-7-17(25-3)16(12-15)14-5-4-9-21-10-8-14/h6-8,11-12,21H,4-5,9-10H2,1-3H3,(H2,20,22,23,24)
InChIKeyJOHUZOVWSNNWQZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.35
Rot. Bonds5

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

2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine (PubChem CID 154815704) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
PubChem CID154815704
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2ccc(OC)c(C3=CCNCCC3)c2)n1
InChIInChI=1S/C19H25N5O/c1-13-11-18(20-2)24-19(22-13)23-15-6-7-17(25-3)16(12-15)14-5-4-9-21-10-8-14/h6-8,11-12,21H,4-5,9-10H2,1-3H3,(H2,20,22,23,24)
InChIKeyJOHUZOVWSNNWQZ-UHFFFAOYSA-N
XLogP3.35
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine (CID 154815704) is 2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine is CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCNCCC3)c2)n1.
What is the InChIKey of 2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is JOHUZOVWSNNWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-13-11-18(20-2)24-19(22-13)23-15-6-7-17(25-3)16(12-15)14-5-4-9-21-10-8-14/h6-8,11-12,21H,4-5,9-10H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 339.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 154815704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).