3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid

C16H14ClN5O2 — CID 44532285

IUPAC3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid
SMILESNc1nc(N)c2c(Cl)c(CNc3cccc(C(=O)O)c3)ccc2n1
InChIInChI=1S/C16H14ClN5O2/c17-13-9(4-5-11-12(13)14(18)22-16(19)21-11)7-20-10-3-1-2-8(6-10)15(23)24/h1-6,20H,7H2,(H,23,24)(H4,18,19,21,22)
InChIKeyWPHWASPAUHOCQI-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.76
Rot. Bonds4

About 3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid

3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid (PubChem CID 44532285) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is 3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid
PubChem CID44532285
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Name3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid
SMILESNc1nc(N)c2c(Cl)c(CNc3cccc(C(=O)O)c3)ccc2n1
InChIInChI=1S/C16H14ClN5O2/c17-13-9(4-5-11-12(13)14(18)22-16(19)21-11)7-20-10-3-1-2-8(6-10)15(23)24/h1-6,20H,7H2,(H,23,24)(H4,18,19,21,22)
InChIKeyWPHWASPAUHOCQI-UHFFFAOYSA-N
XLogP2.76
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid?
The IUPAC name of 3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid (CID 44532285) is 3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid?
The canonical SMILES for 3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid is Nc1nc(N)c2c(Cl)c(CNc3cccc(C(=O)O)c3)ccc2n1.
What is the InChIKey of 3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid?
The InChIKey is WPHWASPAUHOCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c17-13-9(4-5-11-12(13)14(18)22-16(19)21-11)7-20-10-3-1-2-8(6-10)15(23)24/h1-6,20H,7H2,(H,23,24)(H4,18,19,21,22).
What are the key properties of 3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid?
3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid has a molecular weight of 343.77 g/mol, XLogP of 2.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoic acid is sourced from PubChem (CID 44532285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).