4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

C13H21N3OS — CID 136778337

IUPAC4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCSC1CCC(Nc2cc(=O)[nH]c(C(C)C)n2)C1
InChIInChI=1S/C13H21N3OS/c1-8(2)13-15-11(7-12(17)16-13)14-9-4-5-10(6-9)18-3/h7-10H,4-6H2,1-3H3,(H2,14,15,16,17)
InChIKeyPXSSSXJYRQWRHX-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.59
Rot. Bonds4

About 4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136778337) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136778337
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCSC1CCC(Nc2cc(=O)[nH]c(C(C)C)n2)C1
InChIInChI=1S/C13H21N3OS/c1-8(2)13-15-11(7-12(17)16-13)14-9-4-5-10(6-9)18-3/h7-10H,4-6H2,1-3H3,(H2,14,15,16,17)
InChIKeyPXSSSXJYRQWRHX-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726591
2-cyclopropyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726594
2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726598
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
2-ethyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730583
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136778337) is 4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is CSC1CCC(Nc2cc(=O)[nH]c(C(C)C)n2)C1.
What is the InChIKey of 4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is PXSSSXJYRQWRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-8(2)13-15-11(7-12(17)16-13)14-9-4-5-10(6-9)18-3/h7-10H,4-6H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 267.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136778337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).