cis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide

C12H17N3O4 — CID 91788042

IUPACcis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide
SMILESO=C(NCc1c[nH]c(=O)[nH]c1=O)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C12H17N3O4/c16-9-3-1-2-7(4-9)10(17)13-5-8-6-14-12(19)15-11(8)18/h6-7,9,16H,1-5H2,(H,13,17)(H2,14,15,18,19)/t7-,9+/m0/s1
InChIKeyNHEWSBCNMMDMHN-IONNQARKSA-N
MW267.28 g/mol
LogP-0.77
Rot. Bonds3

About cis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide

cis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide (PubChem CID 91788042) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is cis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide
PubChem CID91788042
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Namecis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide
SMILESO=C(NCc1c[nH]c(=O)[nH]c1=O)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C12H17N3O4/c16-9-3-1-2-7(4-9)10(17)13-5-8-6-14-12(19)15-11(8)18/h6-7,9,16H,1-5H2,(H,13,17)(H2,14,15,18,19)/t7-,9+/m0/s1
InChIKeyNHEWSBCNMMDMHN-IONNQARKSA-N
XLogP-0.77
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide (CID 91788042) is cis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide is O=C(NCc1c[nH]c(=O)[nH]c1=O)[C@H]1CCC[C@@H](O)C1.
What is the InChIKey of cis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide?
The InChIKey is NHEWSBCNMMDMHN-IONNQARKSA-N. The full InChI is InChI=1S/C12H17N3O4/c16-9-3-1-2-7(4-9)10(17)13-5-8-6-14-12(19)15-11(8)18/h6-7,9,16H,1-5H2,(H,13,17)(H2,14,15,18,19)/t7-,9+/m0/s1.
What are the key properties of cis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide?
cis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide has a molecular weight of 267.28 g/mol, XLogP of -0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 91788042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).