(2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one

C12H17FN4O — CID 178127103

IUPAC(2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one
SMILESCCc1ncnc(N[C@H](C)C(=O)N2CCC2)c1F
InChIInChI=1S/C12H17FN4O/c1-3-9-10(13)11(15-7-14-9)16-8(2)12(18)17-5-4-6-17/h7-8H,3-6H2,1-2H3,(H,14,15,16)/t8-/m1/s1
InChIKeyJVRMOUZLWFUUGG-MRVPVSSYSA-N
MW252.29 g/mol
LogP1.21
Rot. Bonds4

About (2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one

(2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one (PubChem CID 178127103) has the molecular formula C12H17FN4O and a molecular weight of 252.29 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one
PubChem CID178127103
Molecular FormulaC12H17FN4O
Molecular Weight252.29 g/mol
Exact Mass252.14
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one
SMILESCCc1ncnc(N[C@H](C)C(=O)N2CCC2)c1F
InChIInChI=1S/C12H17FN4O/c1-3-9-10(13)11(15-7-14-9)16-8(2)12(18)17-5-4-6-17/h7-8H,3-6H2,1-2H3,(H,14,15,16)/t8-/m1/s1
InChIKeyJVRMOUZLWFUUGG-MRVPVSSYSA-N
XLogP1.21
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Dimethylamino)-1-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 97516503
2-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-N,N-dimethylacetamide
CID 97516742
2-{[6-(2-aminoethyl)pyrimidin-4-yl]amino}-N-(tert-butyl)acetamide
CID 56702333
(2S)-N,N-dimethyl-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]propanamide
CID 95126128
2-[Ethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetamide
CID 100690449
4-(6-Ethyl-5-fluoropyrimidin-4-yl)piperazin-2-one
CID 121020662
1-[1-(6-Ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]-3-methylurea
CID 121537353
1-(6-ethyl-5-fluoropyrimidin-4-yl)-N-methoxy-N-methylazetidin-3-amine
CID 132390769
1-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(oxetan-3-yl)azetidin-3-amine
CID 136571599
1-(Azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethanone;ethane;trifluoro(methoxy)methane
CID 178126452
1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol
CID 178126507
(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol
CID 178126589

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one (CID 178127103) is (2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one is CCc1ncnc(N[C@H](C)C(=O)N2CCC2)c1F.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one?
The InChIKey is JVRMOUZLWFUUGG-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17FN4O/c1-3-9-10(13)11(15-7-14-9)16-8(2)12(18)17-5-4-6-17/h7-8H,3-6H2,1-2H3,(H,14,15,16)/t8-/m1/s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one?
(2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one has a molecular weight of 252.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propan-1-one is sourced from PubChem (CID 178127103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).