methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate

C19H20N6O3 — CID 59242074

IUPACmethyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate
SMILESCOC(=O)NNC(=O)Nc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
InChIInChI=1S/C19H20N6O3/c1-12-20-16-7-5-4-6-15(16)17(21-12)25(2)14-10-8-13(9-11-14)22-18(26)23-24-19(27)28-3/h4-11H,1-3H3,(H,24,27)(H2,22,23,26)
InChIKeyKBCVUMAPKQRJEK-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.10
Rot. Bonds3

About methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate

methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate (PubChem CID 59242074) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate
PubChem CID59242074
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Namemethyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate
SMILESCOC(=O)NNC(=O)Nc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
InChIInChI=1S/C19H20N6O3/c1-12-20-16-7-5-4-6-15(16)17(21-12)25(2)14-10-8-13(9-11-14)22-18(26)23-24-19(27)28-3/h4-11H,1-3H3,(H,24,27)(H2,22,23,26)
InChIKeyKBCVUMAPKQRJEK-UHFFFAOYSA-N
XLogP3.10
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate?
The IUPAC name of methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate (CID 59242074) is methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate.
What is the SMILES notation for methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate?
The canonical SMILES for methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate is COC(=O)NNC(=O)Nc1ccc(N(C)c2nc(C)nc3ccccc23)cc1.
What is the InChIKey of methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate?
The InChIKey is KBCVUMAPKQRJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-12-20-16-7-5-4-6-15(16)17(21-12)25(2)14-10-8-13(9-11-14)22-18(26)23-24-19(27)28-3/h4-11H,1-3H3,(H,24,27)(H2,22,23,26).
What are the key properties of methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate?
methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate has a molecular weight of 380.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate is sourced from PubChem (CID 59242074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).