tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate

C23H27ClN4O3 — CID 118573618

IUPACtert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1c(C(N)c2ccccc2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C23H27ClN4O3/c1-23(2,3)31-22(30)26-13-8-14-28-20(19(25)15-9-5-4-6-10-15)27-17-12-7-11-16(24)18(17)21(28)29/h4-7,9-12,19H,8,13-14,25H2,1-3H3,(H,26,30)
InChIKeyYURVVLNNCRGITO-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.01
Rot. Bonds6

About tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate

tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate (PubChem CID 118573618) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
PubChem CID118573618
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Nametert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1c(C(N)c2ccccc2)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C23H27ClN4O3/c1-23(2,3)31-22(30)26-13-8-14-28-20(19(25)15-9-5-4-6-10-15)27-17-12-7-11-16(24)18(17)21(28)29/h4-7,9-12,19H,8,13-14,25H2,1-3H3,(H,26,30)
InChIKeyYURVVLNNCRGITO-UHFFFAOYSA-N
XLogP4.01
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573714
tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118584118
tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(pyrido[3,2-d]pyrimidin-4-ylamino)methyl]-4-oxoquinazolin-3-yl]propyl]carbamate
CID 154441418
tert-butyl N-[(1S)-1-[5-chloro-3-[2-(dimethylamino)ethyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 154441345
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid
CID 118573671
2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one
CID 118574153
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid
CID 118574265
tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate
CID 118573787
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
CID 154441395
3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]-N,N-dimethylpropanamide
CID 118574062
2-(1-aminoethyl)-5-chloro-3-(2-ethoxyethyl)quinazolin-4-one
CID 118573947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate (CID 118573618) is tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1c(C(N)c2ccccc2)nc2cccc(Cl)c2c1=O.
What is the InChIKey of tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate?
The InChIKey is YURVVLNNCRGITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-23(2,3)31-22(30)26-13-8-14-28-20(19(25)15-9-5-4-6-10-15)27-17-12-7-11-16(24)18(17)21(28)29/h4-7,9-12,19H,8,13-14,25H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate?
tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate has a molecular weight of 442.95 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate is sourced from PubChem (CID 118573618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).