2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one

C28H31N7O2 — CID 71682461

IUPAC2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCOc1ccc(C(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)c2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C28H31N7O2/c1-27(2,3)35-25(32-33-34-35)24(18-10-16-21(37-5)17-11-18)29-20-14-12-19(13-15-20)28(4)30-23-9-7-6-8-22(23)26(36)31-28/h6-17,24,29-30H,1-5H3,(H,31,36)
InChIKeyWROGDWIZWOMTAW-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.67
Rot. Bonds6

About 2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one

2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (PubChem CID 71682461) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
PubChem CID71682461
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCOc1ccc(C(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)c2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C28H31N7O2/c1-27(2,3)35-25(32-33-34-35)24(18-10-16-21(37-5)17-11-18)29-20-14-12-19(13-15-20)28(4)30-23-9-7-6-8-22(23)26(36)31-28/h6-17,24,29-30H,1-5H3,(H,31,36)
InChIKeyWROGDWIZWOMTAW-UHFFFAOYSA-N
XLogP4.67
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The IUPAC name of 2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (CID 71682461) is 2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The canonical SMILES for 2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is COc1ccc(C(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)c2nnnn2C(C)(C)C)cc1.
What is the InChIKey of 2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The InChIKey is WROGDWIZWOMTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-27(2,3)35-25(32-33-34-35)24(18-10-16-21(37-5)17-11-18)29-20-14-12-19(13-15-20)28(4)30-23-9-7-6-8-22(23)26(36)31-28/h6-17,24,29-30H,1-5H3,(H,31,36).
What are the key properties of 2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one has a molecular weight of 497.60 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 71682461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).