4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one

C12H19N3OS — CID 136762576

IUPAC4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCSC1(CNc2cc(=O)[nH]c(C(C)C)n2)CC1
InChIInChI=1S/C12H19N3OS/c1-8(2)11-14-9(6-10(16)15-11)13-7-12(17-3)4-5-12/h6,8H,4-5,7H2,1-3H3,(H2,13,14,15,16)
InChIKeyXCOISBJWAPIBKF-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.20
Rot. Bonds5

About 4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136762576) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136762576
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCSC1(CNc2cc(=O)[nH]c(C(C)C)n2)CC1
InChIInChI=1S/C12H19N3OS/c1-8(2)11-14-9(6-10(16)15-11)13-7-12(17-3)4-5-12/h6,8H,4-5,7H2,1-3H3,(H2,13,14,15,16)
InChIKeyXCOISBJWAPIBKF-UHFFFAOYSA-N
XLogP2.20
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842339
2-cyclopropyl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842341
2-cyclopropyl-4-(methylamino)-1H-pyrimidin-6-one
CID 136294346
2-propan-2-yl-4-(propylamino)-1H-pyrimidin-6-one
CID 136294351
2-cyclopropyl-4-(ethylamino)-1H-pyrimidin-6-one
CID 136294352
2-cyclopropyl-4-(propylamino)-1H-pyrimidin-6-one
CID 136294353
2-cyclopropyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
CID 136679986
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

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136762576) is 4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one is CSC1(CNc2cc(=O)[nH]c(C(C)C)n2)CC1.
What is the InChIKey of 4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is XCOISBJWAPIBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-8(2)11-14-9(6-10(16)15-11)13-7-12(17-3)4-5-12/h6,8H,4-5,7H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 253.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136762576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).