1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea

C26H27N5O3 — CID 59268644

IUPAC1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea
SMILESCOc1cc2ncnc(N(C)CCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C26H27N5O3/c1-31(25-21-15-23(33-2)24(34-3)16-22(21)27-17-28-25)14-13-18-9-11-20(12-10-18)30-26(32)29-19-7-5-4-6-8-19/h4-12,15-17H,13-14H2,1-3H3,(H2,29,30,32)
InChIKeyPWMZAKIHOOROKT-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.97
Rot. Bonds8

About 1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea

1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea (PubChem CID 59268644) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea
PubChem CID59268644
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea
SMILESCOc1cc2ncnc(N(C)CCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C26H27N5O3/c1-31(25-21-15-23(33-2)24(34-3)16-22(21)27-17-28-25)14-13-18-9-11-20(12-10-18)30-26(32)29-19-7-5-4-6-8-19/h4-12,15-17H,13-14H2,1-3H3,(H2,29,30,32)
InChIKeyPWMZAKIHOOROKT-UHFFFAOYSA-N
XLogP4.97
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea
CID 59268693
1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]pyrimidin-2-yl]-3-phenylurea
CID 59268828
1-[4-[N-(6,7-dimethoxyquinazolin-4-yl)-S-methylsulfonimidoyl]phenyl]-3-phenylurea
CID 170764440
N-[2-(4-methoxyphenyl)ethyl]-N-methylquinazolin-4-amine
CID 163348860
1-[4-[2-[[7-[2-(dimethylamino)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-3-phenylurea
CID 59268658
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-methoxyphenyl)urea
CID 22667241
2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate
CID 59268622
6,7-dimethoxy-N-methyl-N-(pyridin-4-ylmethyl)quinazolin-4-amine
CID 171702605
7-fluoro-6-methoxy-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine
CID 133475517
2-amino-6-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]hexanoic acid
CID 11441241
6-fluoro-N-[2-(2-methoxyphenyl)ethyl]-N-methylquinazolin-4-amine
CID 133300967
4-[methyl(2-pyridin-4-ylethyl)amino]quinazoline-7-carboxylate
CID 6984815

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea (CID 59268644) is 1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea is COc1cc2ncnc(N(C)CCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC.
What is the InChIKey of 1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea?
The InChIKey is PWMZAKIHOOROKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-31(25-21-15-23(33-2)24(34-3)16-22(21)27-17-28-25)14-13-18-9-11-20(12-10-18)30-26(32)29-19-7-5-4-6-8-19/h4-12,15-17H,13-14H2,1-3H3,(H2,29,30,32).
What are the key properties of 1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea?
1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea has a molecular weight of 457.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 59268644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).