N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide

C17H18N4O3 — CID 59184640

IUPACN-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide
SMILESCC(=O)N(c1cc(C)cc(C#N)c1)c1[nH]c(=O)[nH]c(=O)c1C(C)C
InChIInChI=1S/C17H18N4O3/c1-9(2)14-15(19-17(24)20-16(14)23)21(11(4)22)13-6-10(3)5-12(7-13)8-18/h5-7,9H,1-4H3,(H2,19,20,23,24)
InChIKeyPCLZEZQBUZMRQE-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.05
Rot. Bonds3

About N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide

N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide (PubChem CID 59184640) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide
PubChem CID59184640
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC NameN-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide
SMILESCC(=O)N(c1cc(C)cc(C#N)c1)c1[nH]c(=O)[nH]c(=O)c1C(C)C
InChIInChI=1S/C17H18N4O3/c1-9(2)14-15(19-17(24)20-16(14)23)21(11(4)22)13-6-10(3)5-12(7-13)8-18/h5-7,9H,1-4H3,(H2,19,20,23,24)
InChIKeyPCLZEZQBUZMRQE-UHFFFAOYSA-N
XLogP2.05
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide?
The IUPAC name of N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide (CID 59184640) is N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide is CC(=O)N(c1cc(C)cc(C#N)c1)c1[nH]c(=O)[nH]c(=O)c1C(C)C.
What is the InChIKey of N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide?
The InChIKey is PCLZEZQBUZMRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-9(2)14-15(19-17(24)20-16(14)23)21(11(4)22)13-6-10(3)5-12(7-13)8-18/h5-7,9H,1-4H3,(H2,19,20,23,24).
What are the key properties of N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide?
N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide has a molecular weight of 326.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide is sourced from PubChem (CID 59184640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).