N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide

C21H24N4O3S — CID 6450255

IUPACN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide
SMILESC/C(=C(/CCO)S/C=C/C(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIInChI=1S/C21H24N4O3S/c1-15(25(14-27)13-18-12-23-16(2)24-21(18)22)20(8-10-26)29-11-9-19(28)17-6-4-3-5-7-17/h3-7,9,11-12,14,26H,8,10,13H2,1-2H3,(H2,22,23,24)/b11-9+,20-15+
InChIKeyIYLXFMHBICTCPI-KWKPKBFNSA-N
MW412.52 g/mol
LogP3.07
Rot. Bonds10

About N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide (PubChem CID 6450255) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide.

Molecular Properties

Compound NameN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide
PubChem CID6450255
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide
SMILESC/C(=C(/CCO)S/C=C/C(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIInChI=1S/C21H24N4O3S/c1-15(25(14-27)13-18-12-23-16(2)24-21(18)22)20(8-10-26)29-11-9-19(28)17-6-4-3-5-7-17/h3-7,9,11-12,14,26H,8,10,13H2,1-2H3,(H2,22,23,24)/b11-9+,20-15+
InChIKeyIYLXFMHBICTCPI-KWKPKBFNSA-N
XLogP3.07
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide?
The IUPAC name of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide (CID 6450255) is N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide.
What is the SMILES notation for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide?
The canonical SMILES for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide is C/C(=C(/CCO)S/C=C/C(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N.
What is the InChIKey of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide?
The InChIKey is IYLXFMHBICTCPI-KWKPKBFNSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15(25(14-27)13-18-12-23-16(2)24-21(18)22)20(8-10-26)29-11-9-19(28)17-6-4-3-5-7-17/h3-7,9,11-12,14,26H,8,10,13H2,1-2H3,(H2,22,23,24)/b11-9+,20-15+.
What are the key properties of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide?
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide has a molecular weight of 412.52 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide is sourced from PubChem (CID 6450255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).