4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one

C12H19N3OS — CID 139472137

IUPAC4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESC/C=C(/CSc1nc(C)cc(=O)[nH]1)NC(C)C
InChIInChI=1S/C12H19N3OS/c1-5-10(13-8(2)3)7-17-12-14-9(4)6-11(16)15-12/h5-6,8,13H,7H2,1-4H3,(H,14,15,16)/b10-5-
InChIKeyVRYUNMGDPANRQT-YHYXMXQVSA-N
MW253.37 g/mol
LogP2.07
Rot. Bonds5

About 4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one

4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 139472137) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID139472137
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESC/C=C(/CSc1nc(C)cc(=O)[nH]1)NC(C)C
InChIInChI=1S/C12H19N3OS/c1-5-10(13-8(2)3)7-17-12-14-9(4)6-11(16)15-12/h5-6,8,13H,7H2,1-4H3,(H,14,15,16)/b10-5-
InChIKeyVRYUNMGDPANRQT-YHYXMXQVSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-Cyclohexyl-2-(4-hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 135403542
2-(4-Methyl-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide
CID 974720
N-cycloheptyl-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135527681
2-(Hexylthio)-6-methylpyrimidin-4(1H)-one
CID 135412234
4-Pyrimidinol, 2-(ethylthio)-6-methyl-
CID 135408761
6-Methyl-2-(propylthio)pyrimidin-4-ol
CID 135411363
ST025749
CID 135422870
4(1H)-Pyrimidinone, 2-((2-(diethylamino)ethyl)thio)-6-methyl-, dihydrochloride
CID 135951884
2-Butyl-6-methylthiouracil
CID 135414048
2-(isobutylthio)-6-methyl-4(1H)-pyrimidinone
CID 135441967
Stk273739
CID 135463751
6-Methyl-2-prop-2-ynylthio-3-hydropyrimidin-4-one
CID 135422771

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one (CID 139472137) is 4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one is C/C=C(/CSc1nc(C)cc(=O)[nH]1)NC(C)C.
What is the InChIKey of 4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is VRYUNMGDPANRQT-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-5-10(13-8(2)3)7-17-12-14-9(4)6-11(16)15-12/h5-6,8,13H,7H2,1-4H3,(H,14,15,16)/b10-5-.
What are the key properties of 4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 253.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(Z)-2-(propan-2-ylamino)but-2-enyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139472137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).