[3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate

C21H24N4O4 — CID 174492618

IUPAC[3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate
SMILESCc1cc(-n2c(=O)[nH]c3cc(OC(=O)NC(C)(C)C)ccc3c2=O)cc(C)c1N
InChIInChI=1S/C21H24N4O4/c1-11-8-13(9-12(2)17(11)22)25-18(26)15-7-6-14(10-16(15)23-19(25)27)29-20(28)24-21(3,4)5/h6-10H,22H2,1-5H3,(H,23,27)(H,24,28)
InChIKeyXKDPSHIJIXJKOA-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.76
Rot. Bonds2

About [3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate

[3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate (PubChem CID 174492618) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is [3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate
PubChem CID174492618
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name[3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate
SMILESCc1cc(-n2c(=O)[nH]c3cc(OC(=O)NC(C)(C)C)ccc3c2=O)cc(C)c1N
InChIInChI=1S/C21H24N4O4/c1-11-8-13(9-12(2)17(11)22)25-18(26)15-7-6-14(10-16(15)23-19(25)27)29-20(28)24-21(3,4)5/h6-10H,22H2,1-5H3,(H,23,27)(H,24,28)
InChIKeyXKDPSHIJIXJKOA-UHFFFAOYSA-N
XLogP2.76
TPSA119.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate?
The IUPAC name of [3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate (CID 174492618) is [3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate.
What is the SMILES notation for [3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate?
The canonical SMILES for [3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate is Cc1cc(-n2c(=O)[nH]c3cc(OC(=O)NC(C)(C)C)ccc3c2=O)cc(C)c1N.
What is the InChIKey of [3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate?
The InChIKey is XKDPSHIJIXJKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-11-8-13(9-12(2)17(11)22)25-18(26)15-7-6-14(10-16(15)23-19(25)27)29-20(28)24-21(3,4)5/h6-10H,22H2,1-5H3,(H,23,27)(H,24,28).
What are the key properties of [3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate?
[3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate has a molecular weight of 396.45 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-3,5-dimethylphenyl)-2,4-dioxo-1H-quinazolin-7-yl] N-tert-butylcarbamate is sourced from PubChem (CID 174492618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).