[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea

C16H14ClN5O — CID 86917015

IUPAC[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea
SMILESNC(=O)Nc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C16H14ClN5O/c17-11-3-6-13-14(7-11)20-9-21-15(13)19-8-10-1-4-12(5-2-10)22-16(18)23/h1-7,9H,8H2,(H3,18,22,23)(H,19,20,21)
InChIKeyZAKXXFPUXBCNAQ-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.39
Rot. Bonds4

About [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea

[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea (PubChem CID 86917015) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea.

Molecular Properties

Compound Name[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea
PubChem CID86917015
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea
SMILESNC(=O)Nc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C16H14ClN5O/c17-11-3-6-13-14(7-11)20-9-21-15(13)19-8-10-1-4-12(5-2-10)22-16(18)23/h1-7,9H,8H2,(H3,18,22,23)(H,19,20,21)
InChIKeyZAKXXFPUXBCNAQ-UHFFFAOYSA-N
XLogP3.39
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]boronic acid;formic acid
CID 158510752
7-chloro-N-[(2,4-dichlorophenyl)methyl]quinazolin-4-amine
CID 1490538
ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate
CID 51126402
1-[3-[[(7-chloroquinazolin-4-yl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 133286270
methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate
CID 118916124
N-[[4-(carbamoylamino)phenyl]methyl]-4-chlorobenzamide
CID 52552945
N-[(4-chlorophenyl)methyl]-6-ethylquinazolin-4-amine
CID 21002588
6-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 70854816
1-[4-[[(2-chloro-7-methylquinazolin-4-yl)amino]methyl]phenyl]-3-(4-chlorophenyl)urea
CID 86625919
1-(azetidin-1-yl)-2-[(7-chloroquinazolin-4-yl)amino]ethanone;difluoromethane
CID 178127443
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
[4-[(3,4-difluorophenyl)methylamino]phenyl]urea
CID 43744882

Frequently Asked Questions

What is the IUPAC name of [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea?
The IUPAC name of [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea (CID 86917015) is [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea.
What is the SMILES notation for [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea?
The canonical SMILES for [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea is NC(=O)Nc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1.
What is the InChIKey of [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea?
The InChIKey is ZAKXXFPUXBCNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O/c17-11-3-6-13-14(7-11)20-9-21-15(13)19-8-10-1-4-12(5-2-10)22-16(18)23/h1-7,9H,8H2,(H3,18,22,23)(H,19,20,21).
What are the key properties of [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea?
[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea has a molecular weight of 327.78 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea is sourced from PubChem (CID 86917015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).