5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one

C10H16ClN3OS — CID 136971572

IUPAC5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCCC(CSC)N(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H16ClN3OS/c1-4-7(5-16-3)14(2)9-8(11)10(15)13-6-12-9/h6-7H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyKYDJPBPQTNPQJA-UHFFFAOYSA-N
MW261.78 g/mol
LogP2.00
Rot. Bonds5

About 5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one

5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136971572) has the molecular formula C10H16ClN3OS and a molecular weight of 261.78 g/mol. Its IUPAC name is 5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136971572
Molecular FormulaC10H16ClN3OS
Molecular Weight261.78 g/mol
Exact Mass261.07
IUPAC Name5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCCC(CSC)N(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H16ClN3OS/c1-4-7(5-16-3)14(2)9-8(11)10(15)13-6-12-9/h6-7H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyKYDJPBPQTNPQJA-UHFFFAOYSA-N
XLogP2.00
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754008
4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791053
4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791096
5-chloro-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
CID 114791297
5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
CID 114791327
5-chloro-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726593
5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730579
5-chloro-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762577
5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762586
5-chloro-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778313
5-chloro-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778323
5-chloro-4-[(3-methylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778332

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one (CID 136971572) is 5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one is CCC(CSC)N(C)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is KYDJPBPQTNPQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3OS/c1-4-7(5-16-3)14(2)9-8(11)10(15)13-6-12-9/h6-7H,4-5H2,1-3H3,(H,12,13,15).
What are the key properties of 5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 261.78 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).