4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one

C14H21F3N4O — CID 137060912

IUPAC4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H](C)N2CCCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C14H21F3N4O/c1-10-8-12(22)19-13(18-10)11(2)21-5-3-4-20(6-7-21)9-14(15,16)17/h8,11H,3-7,9H2,1-2H3,(H,18,19,22)/t11-/m0/s1
InChIKeyQZPHEIVSUHJKDC-NSHDSACASA-N
MW318.34 g/mol
LogP1.71
Rot. Bonds3

About 4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one

4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one (PubChem CID 137060912) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one
PubChem CID137060912
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H](C)N2CCCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C14H21F3N4O/c1-10-8-12(22)19-13(18-10)11(2)21-5-3-4-20(6-7-21)9-14(15,16)17/h8,11H,3-7,9H2,1-2H3,(H,18,19,22)/t11-/m0/s1
InChIKeyQZPHEIVSUHJKDC-NSHDSACASA-N
XLogP1.71
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
CID 137097419
3-(3-Amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one
CID 63769503
2,6-Dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 63794380
4-(methylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135978395
4-[(propan-2-ylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095368
4-[(cyclopropylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095557
4-[(2-methylpropylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095568
4-(ethylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095578
4-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095649
4-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095842
2-(1-aminoethyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103119
2-(2-aminopropyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103356

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one (CID 137060912) is 4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c([C@H](C)N2CCCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one?
The InChIKey is QZPHEIVSUHJKDC-NSHDSACASA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-10-8-12(22)19-13(18-10)11(2)21-5-3-4-20(6-7-21)9-14(15,16)17/h8,11H,3-7,9H2,1-2H3,(H,18,19,22)/t11-/m0/s1.
What are the key properties of 4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one?
4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one has a molecular weight of 318.34 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1S)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137060912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).