2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one

C13H21N3OS — CID 136730583

IUPAC2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NC2CCCC(SC)C2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3OS/c1-3-11-15-12(8-13(17)16-11)14-9-5-4-6-10(7-9)18-2/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyPDNCZQAFDFYMOY-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.42
Rot. Bonds4

About 2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one

2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one (PubChem CID 136730583) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
PubChem CID136730583
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NC2CCCC(SC)C2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3OS/c1-3-11-15-12(8-13(17)16-11)14-9-5-4-6-10(7-9)18-2/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyPDNCZQAFDFYMOY-UHFFFAOYSA-N
XLogP2.42
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(propan-2-ylamino)methyl]-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 136283076
2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723617
4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136723619
2-cyclopropyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723620
2-ethyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726600
4-[(3-methylsulfanylcyclohexyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136730577
2-cyclopropyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730578
4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730582
2-methyl-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730584
4-[(2-methylsulfanylcyclohexyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136730587
2-cyclopropyl-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730588
2-ethyl-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762600

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one (CID 136730583) is 2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one is CCc1nc(NC2CCCC(SC)C2)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
The InChIKey is PDNCZQAFDFYMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-3-11-15-12(8-13(17)16-11)14-9-5-4-6-10(7-9)18-2/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one?
2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one has a molecular weight of 267.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).