N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide

C14H21N3O3S — CID 166278449

IUPACN-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide
SMILESCCSC1CCC(C(=O)NCc2cc(=O)[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C14H21N3O3S/c1-2-21-11-5-3-9(4-6-11)13(19)15-8-10-7-12(18)17-14(20)16-10/h7,9,11H,2-6,8H2,1H3,(H,15,19)(H2,16,17,18,20)
InChIKeyLCGAEQWNFJNTPO-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.99
Rot. Bonds5

About N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide

N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide (PubChem CID 166278449) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide
PubChem CID166278449
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide
SMILESCCSC1CCC(C(=O)NCc2cc(=O)[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C14H21N3O3S/c1-2-21-11-5-3-9(4-6-11)13(19)15-8-10-7-12(18)17-14(20)16-10/h7,9,11H,2-6,8H2,1H3,(H,15,19)(H2,16,17,18,20)
InChIKeyLCGAEQWNFJNTPO-UHFFFAOYSA-N
XLogP0.99
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 126820381
N-[(5-methyl-6-propan-2-yl-1H-indol-2-yl)methyl]cyclopropanecarboxamide
CID 171519243
N-[(2,5-dimethylfuran-3-yl)methyl]cyclopropanecarboxamide
CID 90536003
1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea
CID 167876709
N-[(4-bromothiophen-2-yl)methyl]cyclopropanecarboxamide
CID 47250199
4-N,4-N-diethyl-1-N-[(4-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148420
1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]piperidine-4-carboxamide
CID 2150009
N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94693526
4-ethyl-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 123258530
N-[(4-ethylsulfanylphenyl)methyl]cyclobutanecarboxamide
CID 110784564
2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102915109
N-(1H-pyrrol-2-ylmethyl)cyclopentanecarboxamide
CID 110461302

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide?
The IUPAC name of N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide (CID 166278449) is N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide is CCSC1CCC(C(=O)NCc2cc(=O)[nH]c(=O)[nH]2)CC1.
What is the InChIKey of N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide?
The InChIKey is LCGAEQWNFJNTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-2-21-11-5-3-9(4-6-11)13(19)15-8-10-7-12(18)17-14(20)16-10/h7,9,11H,2-6,8H2,1H3,(H,15,19)(H2,16,17,18,20).
What are the key properties of N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide?
N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-ethylsulfanylcyclohexane-1-carboxamide is sourced from PubChem (CID 166278449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).