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

C19H22F3N5O — CID 162643047

IUPAC4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2ccc(OC(F)(F)F)c(C3=CCNCCC3)c2)n1
InChIInChI=1S/C19H22F3N5O/c1-12-10-17(23-2)27-18(25-12)26-14-5-6-16(28-19(20,21)22)15(11-14)13-4-3-8-24-9-7-13/h5-7,10-11,24H,3-4,8-9H2,1-2H3,(H2,23,25,26,27)
InChIKeyLHDLQOMTPZHHGF-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.24
Rot. Bonds5

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

4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 162643047) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is 4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID162643047
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2ccc(OC(F)(F)F)c(C3=CCNCCC3)c2)n1
InChIInChI=1S/C19H22F3N5O/c1-12-10-17(23-2)27-18(25-12)26-14-5-6-16(28-19(20,21)22)15(11-14)13-4-3-8-24-9-7-13/h5-7,10-11,24H,3-4,8-9H2,1-2H3,(H2,23,25,26,27)
InChIKeyLHDLQOMTPZHHGF-UHFFFAOYSA-N
XLogP4.24
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (CID 162643047) is 4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is CNc1cc(C)nc(Nc2ccc(OC(F)(F)F)c(C3=CCNCCC3)c2)n1.
What is the InChIKey of 4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is LHDLQOMTPZHHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-12-10-17(23-2)27-18(25-12)26-14-5-6-16(28-19(20,21)22)15(11-14)13-4-3-8-24-9-7-13/h5-7,10-11,24H,3-4,8-9H2,1-2H3,(H2,23,25,26,27).
What are the key properties of 4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 393.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-dimethyl-2-N-[3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162643047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).