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

C19H23F2N5O — CID 162673813

IUPAC2-N-[4-(difluoromethoxy)-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2ccc(OC(F)F)c(C3=CCNCCC3)c2)n1
InChIInChI=1S/C19H23F2N5O/c1-12-10-17(22-2)26-19(24-12)25-14-5-6-16(27-18(20)21)15(11-14)13-4-3-8-23-9-7-13/h5-7,10-11,18,23H,3-4,8-9H2,1-2H3,(H2,22,24,25,26)
InChIKeyUQBQMWLGFSNAIR-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.94
Rot. Bonds6

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

2-N-[4-(difluoromethoxy)-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine (PubChem CID 162673813) has the molecular formula C19H23F2N5O and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-N-[4-(difluoromethoxy)-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(difluoromethoxy)-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
PubChem CID162673813
Molecular FormulaC19H23F2N5O
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Name2-N-[4-(difluoromethoxy)-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2ccc(OC(F)F)c(C3=CCNCCC3)c2)n1
InChIInChI=1S/C19H23F2N5O/c1-12-10-17(22-2)26-19(24-12)25-14-5-6-16(27-18(20)21)15(11-14)13-4-3-8-23-9-7-13/h5-7,10-11,18,23H,3-4,8-9H2,1-2H3,(H2,22,24,25,26)
InChIKeyUQBQMWLGFSNAIR-UHFFFAOYSA-N
XLogP3.94
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(difluoromethoxy)-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-(difluoromethoxy)-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine (CID 162673813) is 2-N-[4-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine is CNc1cc(C)nc(Nc2ccc(OC(F)F)c(C3=CCNCCC3)c2)n1.
What is the InChIKey of 2-N-[4-(difluoromethoxy)-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is UQBQMWLGFSNAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O/c1-12-10-17(22-2)26-19(24-12)25-14-5-6-16(27-18(20)21)15(11-14)13-4-3-8-23-9-7-13/h5-7,10-11,18,23H,3-4,8-9H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 2-N-[4-(difluoromethoxy)-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
2-N-[4-(difluoromethoxy)-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 375.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(difluoromethoxy)-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 162673813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).