trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide

C13H20N4O3 — CID 136662149

IUPACtrans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide
SMILESNc1cc(=O)[nH]c(CCNC(=O)[C@H]2CCC[C@H](O)C2)n1
InChIInChI=1S/C13H20N4O3/c14-10-7-12(19)17-11(16-10)4-5-15-13(20)8-2-1-3-9(18)6-8/h7-9,18H,1-6H2,(H,15,20)(H3,14,16,17,19)/t8-,9-/m0/s1
InChIKeyVWZDWHWRLXIQMH-IUCAKERBSA-N
MW280.33 g/mol
LogP-0.44
Rot. Bonds4

About trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide

trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide (PubChem CID 136662149) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide
PubChem CID136662149
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nametrans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide
SMILESNc1cc(=O)[nH]c(CCNC(=O)[C@H]2CCC[C@H](O)C2)n1
InChIInChI=1S/C13H20N4O3/c14-10-7-12(19)17-11(16-10)4-5-15-13(20)8-2-1-3-9(18)6-8/h7-9,18H,1-6H2,(H,15,20)(H3,14,16,17,19)/t8-,9-/m0/s1
InChIKeyVWZDWHWRLXIQMH-IUCAKERBSA-N
XLogP-0.44
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide with MolForge

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Related Compounds

trans-3-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]cyclohexanecarboxamide
CID 136664880
cis-3-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]cyclohexanecarboxamide
CID 136664799
2-ethyl-4-[(3-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136823128
4-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136823129
2-cyclopropyl-4-[(3-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136823135
4-[(3-hydroxycyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one
CID 136987589
cis-(1R,3S)-3-hydroxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide
CID 137258678
trans-(1R,3R)-3-hydroxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide
CID 137258679

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide (CID 136662149) is trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide is Nc1cc(=O)[nH]c(CCNC(=O)[C@H]2CCC[C@H](O)C2)n1.
What is the InChIKey of trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide?
The InChIKey is VWZDWHWRLXIQMH-IUCAKERBSA-N. The full InChI is InChI=1S/C13H20N4O3/c14-10-7-12(19)17-11(16-10)4-5-15-13(20)8-2-1-3-9(18)6-8/h7-9,18H,1-6H2,(H,15,20)(H3,14,16,17,19)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide?
trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide has a molecular weight of 280.33 g/mol, XLogP of -0.44, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 136662149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).