1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

C14H20F3N5O — CID 72882711

IUPAC1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESCCc1c(C)nc(N)nc1N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H20F3N5O/c1-3-10-9(2)19-13(18)20-11(10)21-5-4-6-22(8-7-21)12(23)14(15,16)17/h3-8H2,1-2H3,(H2,18,19,20)
InChIKeyKHOOBIMZXSWXEB-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.53
Rot. Bonds2

About 1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (PubChem CID 72882711) has the molecular formula C14H20F3N5O and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
PubChem CID72882711
Molecular FormulaC14H20F3N5O
Molecular Weight331.34 g/mol
Exact Mass331.16
IUPAC Name1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESCCc1c(C)nc(N)nc1N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H20F3N5O/c1-3-10-9(2)19-13(18)20-11(10)21-5-4-6-22(8-7-21)12(23)14(15,16)17/h3-8H2,1-2H3,(H2,18,19,20)
InChIKeyKHOOBIMZXSWXEB-UHFFFAOYSA-N
XLogP1.53
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 89752420
2-(Dimethylamino)-1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 97404613
N~2~-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-N~1~-cyclopropylglycinamide
CID 72889417
(E)-N-[2-[(5-Ethyl-6-methyl-pyrimidin-4-yl)amino]butyl]-4,4,4-trifluoro-but-2-enamide
CID 56947464
N-[2-[(5-ethyl-6-methylpyrimidin-4-yl)amino]butyl]-4,4,4-trifluorobut-2-enamide
CID 76470726
1-[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3,3,3-trifluoropropan-1-one
CID 89752489
1-[4-[4-Methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 159598278
4-(Cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-3-isopropyl-1,4-diazepan-5-one
CID 56876664
4-(3,3-difluoropiperidin-1-yl)-N,N,2-trimethyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide
CID 56894250
1-(Trifluoroacetyl)-4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepane
CID 72910880
(3R)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95556247
(3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95556248

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (CID 72882711) is 1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is CCc1c(C)nc(N)nc1N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is KHOOBIMZXSWXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O/c1-3-10-9(2)19-13(18)20-11(10)21-5-4-6-22(8-7-21)12(23)14(15,16)17/h3-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 331.34 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 72882711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).