(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide

C12H15ClN4OS — CID 6476884

IUPAC(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide
SMILESC=CCN(C)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C12H15ClN4OS/c1-3-6-17(2)11(18)5-4-7-19-12-15-9(13)8-10(14)16-12/h3-5,8H,1,6-7H2,2H3,(H2,14,15,16)/b5-4+
InChIKeyPXARCHNKDOXULK-SNAWJCMRSA-N
MW298.80 g/mol
LogP2.00
Rot. Bonds6

About (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide

(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide (PubChem CID 6476884) has the molecular formula C12H15ClN4OS and a molecular weight of 298.80 g/mol. Its IUPAC name is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide
PubChem CID6476884
Molecular FormulaC12H15ClN4OS
Molecular Weight298.80 g/mol
Exact Mass298.07
IUPAC Name(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide
SMILESC=CCN(C)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C12H15ClN4OS/c1-3-6-17(2)11(18)5-4-7-19-12-15-9(13)8-10(14)16-12/h3-5,8H,1,6-7H2,2H3,(H2,14,15,16)/b5-4+
InChIKeyPXARCHNKDOXULK-SNAWJCMRSA-N
XLogP2.00
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide?
The IUPAC name of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide (CID 6476884) is (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide.
What is the SMILES notation for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide?
The canonical SMILES for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide is C=CCN(C)C(=O)/C=C/CSc1nc(N)cc(Cl)n1.
What is the InChIKey of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide?
The InChIKey is PXARCHNKDOXULK-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15ClN4OS/c1-3-6-17(2)11(18)5-4-7-19-12-15-9(13)8-10(14)16-12/h3-5,8H,1,6-7H2,2H3,(H2,14,15,16)/b5-4+.
What are the key properties of (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide?
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide has a molecular weight of 298.80 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-prop-2-enylbut-2-enamide is sourced from PubChem (CID 6476884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).