3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide

C16H13Cl2N5O — CID 599695

IUPAC3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
SMILESNc1nc(N)c2cc(CNC(=O)c3ccc(Cl)c(Cl)c3)ccc2n1
InChIInChI=1S/C16H13Cl2N5O/c17-11-3-2-9(6-12(11)18)15(24)21-7-8-1-4-13-10(5-8)14(19)23-16(20)22-13/h1-6H,7H2,(H,21,24)(H4,19,20,22,23)
InChIKeyRRTMRKLLOHPKRG-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.03
Rot. Bonds3

About 3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide

3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide (PubChem CID 599695) has the molecular formula C16H13Cl2N5O and a molecular weight of 362.22 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
PubChem CID599695
Molecular FormulaC16H13Cl2N5O
Molecular Weight362.22 g/mol
Exact Mass361.05
IUPAC Name3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
SMILESNc1nc(N)c2cc(CNC(=O)c3ccc(Cl)c(Cl)c3)ccc2n1
InChIInChI=1S/C16H13Cl2N5O/c17-11-3-2-9(6-12(11)18)15(24)21-7-8-1-4-13-10(5-8)14(19)23-16(20)22-13/h1-6H,7H2,(H,21,24)(H4,19,20,22,23)
InChIKeyRRTMRKLLOHPKRG-UHFFFAOYSA-N
XLogP3.03
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
CID 172623055
N-[(2,4-diaminoquinazolin-6-yl)methyl]-1H-indole-5-carboxamide
CID 172622957
N-[(2,4-diaminoquinazolin-6-yl)methyl]-9-ethylcarbazole-2-carboxamide
CID 172623319
6-[[(4-chloronaphthalen-1-yl)amino]methyl]quinazoline-2,4-diamine
CID 4039872
N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
CID 62311218
3,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 789214
2,6-dichloro-4-[(3,4-dichlorophenyl)methylcarbamoyl]benzoic acid
CID 157035965
3,4-dichloro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292199
N-[2-(benzylamino)-2-oxoethyl]-3,4-dichlorobenzamide
CID 9336870
3,4-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 38295590
N-[[4-(aminomethyl)phenyl]methyl]-3-chloro-4-fluorobenzamide
CID 82880028
3,4-dichloro-N-[[3-(dimethylcarbamoyl)phenyl]methyl]benzamide
CID 46424594

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide (CID 599695) is 3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide is Nc1nc(N)c2cc(CNC(=O)c3ccc(Cl)c(Cl)c3)ccc2n1.
What is the InChIKey of 3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide?
The InChIKey is RRTMRKLLOHPKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O/c17-11-3-2-9(6-12(11)18)15(24)21-7-8-1-4-13-10(5-8)14(19)23-16(20)22-13/h1-6H,7H2,(H,21,24)(H4,19,20,22,23).
What are the key properties of 3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide?
3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide has a molecular weight of 362.22 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide is sourced from PubChem (CID 599695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).