(3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one

C19H27F3N4O — CID 95556248

IUPAC(3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nc(C(F)(F)F)nc(N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)c1C
InChIInChI=1S/C19H27F3N4O/c1-11(2)15-10-25(8-7-16(27)26(15)9-14-5-6-14)17-12(3)13(4)23-18(24-17)19(20,21)22/h11,14-15H,5-10H2,1-4H3/t15-/m1/s1
InChIKeyZMANBOAGFHKZGX-OAHLLOKOSA-N
MW384.45 g/mol
LogP3.59
Rot. Bonds4

About (3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one

(3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95556248) has the molecular formula C19H27F3N4O and a molecular weight of 384.45 g/mol. Its IUPAC name is (3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95556248
Molecular FormulaC19H27F3N4O
Molecular Weight384.45 g/mol
Exact Mass384.21
IUPAC Name(3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nc(C(F)(F)F)nc(N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)c1C
InChIInChI=1S/C19H27F3N4O/c1-11(2)15-10-25(8-7-16(27)26(15)9-14-5-6-14)17-12(3)13(4)23-18(24-17)19(20,21)22/h11,14-15H,5-10H2,1-4H3/t15-/m1/s1
InChIKeyZMANBOAGFHKZGX-OAHLLOKOSA-N
XLogP3.59
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(Dimethylamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,2,2-trifluoroethanone
CID 134410661
4-(Cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-3-isopropyl-1,4-diazepan-5-one
CID 56876664
N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-piperazinecarboxamide
CID 56889561
5-Ethyl-4-methyl-6-[4-(trifluoroacetyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
CID 72882711
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
(2S)-N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxamide
CID 95712768
(2R)-N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxamide
CID 95712769
Cyclopropyl-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
CID 133499016
4-[(3R)-3-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 145911424
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(4,4-difluoroazepan-1-yl)methanone
CID 146101180
(3,3-difluoropyrrolidin-1-yl)-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]methanone
CID 146101292

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95556248) is (3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1nc(C(F)(F)F)nc(N2CCC(=O)N(CC3CC3)[C@@H](C(C)C)C2)c1C.
What is the InChIKey of (3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is ZMANBOAGFHKZGX-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27F3N4O/c1-11(2)15-10-25(8-7-16(27)26(15)9-14-5-6-14)17-12(3)13(4)23-18(24-17)19(20,21)22/h11,14-15H,5-10H2,1-4H3/t15-/m1/s1.
What are the key properties of (3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 384.45 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclopropylmethyl)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95556248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).