4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide

C20H20N4O2 — CID 177054304

IUPAC4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
SMILESCc1nc([C@H](C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)cc(=O)[nH]1
InChIInChI=1S/C20H20N4O2/c1-12(18-11-19(25)24-13(2)23-18)22-20(26)16-5-3-14(4-6-16)15-7-9-17(21)10-8-15/h3-12H,21H2,1-2H3,(H,22,26)(H,23,24,25)/t12-/m0/s1
InChIKeyVZAOJEMLNZPYGC-LBPRGKRZSA-N
MW348.41 g/mol
LogP2.82
Rot. Bonds4

About 4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide

4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide (PubChem CID 177054304) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
PubChem CID177054304
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
SMILESCc1nc([C@H](C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)cc(=O)[nH]1
InChIInChI=1S/C20H20N4O2/c1-12(18-11-19(25)24-13(2)23-18)22-20(26)16-5-3-14(4-6-16)15-7-9-17(21)10-8-15/h3-12H,21H2,1-2H3,(H,22,26)(H,23,24,25)/t12-/m0/s1
InChIKeyVZAOJEMLNZPYGC-LBPRGKRZSA-N
XLogP2.82
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide?
The IUPAC name of 4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide (CID 177054304) is 4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide?
The canonical SMILES for 4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide is Cc1nc([C@H](C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)cc(=O)[nH]1.
What is the InChIKey of 4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide?
The InChIKey is VZAOJEMLNZPYGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-12(18-11-19(25)24-13(2)23-18)22-20(26)16-5-3-14(4-6-16)15-7-9-17(21)10-8-15/h3-12H,21H2,1-2H3,(H,22,26)(H,23,24,25)/t12-/m0/s1.
What are the key properties of 4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide?
4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide has a molecular weight of 348.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide is sourced from PubChem (CID 177054304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).