(3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea

C19H20N4O2 — CID 52971553

IUPAC(3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea
SMILESCc1ccc(NC(=O)/N=C2\C3C=CC=CC3=NC(=O)N2C(C)C)cc1
InChIInChI=1S/C19H20N4O2/c1-12(2)23-17(15-6-4-5-7-16(15)21-19(23)25)22-18(24)20-14-10-8-13(3)9-11-14/h4-12,15H,1-3H3,(H,20,24)/b22-17+
InChIKeyBFCKZTFJZZEEQQ-OQKWZONESA-N
MW336.40 g/mol
LogP3.95
Rot. Bonds2

About (3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea

(3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea (PubChem CID 52971553) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea.

Molecular Properties

Compound Name(3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea
PubChem CID52971553
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name(3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea
SMILESCc1ccc(NC(=O)/N=C2\C3C=CC=CC3=NC(=O)N2C(C)C)cc1
InChIInChI=1S/C19H20N4O2/c1-12(2)23-17(15-6-4-5-7-16(15)21-19(23)25)22-18(24)20-14-10-8-13(3)9-11-14/h4-12,15H,1-3H3,(H,20,24)/b22-17+
InChIKeyBFCKZTFJZZEEQQ-OQKWZONESA-N
XLogP3.95
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[3-(3-ethoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]-3-phenylurea
CID 178187103
(3E)-1-(1,3-benzodioxol-5-yl)-3-[3-(3-methoxypropyl)-2-oxo-4aH-quinazolin-4-ylidene]urea
CID 52971608
3-(2,4-dimethylphenyl)-4aH-quinazoline-2,4-dione
CID 78326275
4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 78377334
1-(4-methylphenyl)-3-(4-oxo-5-propan-2-yl-1,3-oxazolidin-2-ylidene)urea
CID 135544737
(4E)-N,3-bis(4-methylphenyl)-4-[(4-methylphenyl)carbamoylimino]-5-[[(5E)-1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoyl]-5-[(4-methylphenyl)carbamoylimino]-2-oxoimidazolidin-4-yl]trisulfanyl]-2-oxoimidazolidine-1-carboxamide
CID 22834991
N-(4-methylphenyl)-2-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-yl)acetamide
CID 6914760
2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 96537329
N-(4-methylphenyl)acetamide
CID 7684
2-bromo-3-methyl-N-(4-methylphenyl)butanamide
CID 24690960
2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one
CID 78415971
N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide
CID 78327668

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea?
The IUPAC name of (3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea (CID 52971553) is (3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea.
What is the SMILES notation for (3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea?
The canonical SMILES for (3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea is Cc1ccc(NC(=O)/N=C2\C3C=CC=CC3=NC(=O)N2C(C)C)cc1.
What is the InChIKey of (3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea?
The InChIKey is BFCKZTFJZZEEQQ-OQKWZONESA-N. The full InChI is InChI=1S/C19H20N4O2/c1-12(2)23-17(15-6-4-5-7-16(15)21-19(23)25)22-18(24)20-14-10-8-13(3)9-11-14/h4-12,15H,1-3H3,(H,20,24)/b22-17+.
What are the key properties of (3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea?
(3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea has a molecular weight of 336.40 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-methylphenyl)-3-(2-oxo-3-propan-2-yl-4aH-quinazolin-4-ylidene)urea is sourced from PubChem (CID 52971553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).