trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide

C16H25FN4O — CID 97331728

IUPACtrans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCCc1ncnc(N[C@H]2CCC[C@H](C(=O)NC(C)C)C2)c1F
InChIInChI=1S/C16H25FN4O/c1-4-13-14(17)15(19-9-18-13)21-12-7-5-6-11(8-12)16(22)20-10(2)3/h9-12H,4-8H2,1-3H3,(H,20,22)(H,18,19,21)/t11-,12-/m0/s1
InChIKeyLWCBAUWMAHYNLA-RYUDHWBXSA-N
MW308.40 g/mol
LogP2.67
Rot. Bonds5

About trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide

trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 97331728) has the molecular formula C16H25FN4O and a molecular weight of 308.40 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID97331728
Molecular FormulaC16H25FN4O
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC Nametrans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCCc1ncnc(N[C@H]2CCC[C@H](C(=O)NC(C)C)C2)c1F
InChIInChI=1S/C16H25FN4O/c1-4-13-14(17)15(19-9-18-13)21-12-7-5-6-11(8-12)16(22)20-10(2)3/h9-12H,4-8H2,1-3H3,(H,20,22)(H,18,19,21)/t11-,12-/m0/s1
InChIKeyLWCBAUWMAHYNLA-RYUDHWBXSA-N
XLogP2.67
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide with MolForge

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Related Compounds

N~3~-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N~1~-cyclohexyl-beta-alaninamide
CID 72885252
2-Cyclopentyl-1-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 97516511
4-{[6-(cis-3-aminocyclobutyl)pyrimidin-4-yl]amino}-N,N-dimethylbutanamide
CID 91769461
2-[(6-Ethyl-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxamide
CID 121583005
(1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide
CID 164631446
6-ethyl-5-fluoro-N-(4-methylcyclohexyl)pyrimidin-4-amine
CID 103867425
(1S)-2-[3-(2-chloro-5-fluoropyrimidin-4-yl)propyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 163452570
[3-[2-[(4-Aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]piperidin-1-yl]-cyclopropylmethanone
CID 172591524
3-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 72921630
3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 75437980
Cyclopentyl-[4-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]piperazin-1-yl]methanone
CID 75514646
4-[3-[(6-Ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 84593161

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 97331728) is trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide is CCc1ncnc(N[C@H]2CCC[C@H](C(=O)NC(C)C)C2)c1F.
What is the InChIKey of trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is LWCBAUWMAHYNLA-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H25FN4O/c1-4-13-14(17)15(19-9-18-13)21-12-7-5-6-11(8-12)16(22)20-10(2)3/h9-12H,4-8H2,1-3H3,(H,20,22)(H,18,19,21)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide?
trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 97331728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).