5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine

C17H18ClN5O2 — CID 169435987

IUPAC5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine
SMILESCOc1ccc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc1OC
InChIInChI=1S/C17H18ClN5O2/c1-24-12-6-4-10(7-13(12)25-2)21-8-9-3-5-11-14(15(9)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
InChIKeyKPAGOYKZJYIUDY-UHFFFAOYSA-N
MW359.82 g/mol
LogP3.08
Rot. Bonds5

About 5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine

5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine (PubChem CID 169435987) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine
PubChem CID169435987
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine
SMILESCOc1ccc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc1OC
InChIInChI=1S/C17H18ClN5O2/c1-24-12-6-4-10(7-13(12)25-2)21-8-9-3-5-11-14(15(9)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
InChIKeyKPAGOYKZJYIUDY-UHFFFAOYSA-N
XLogP3.08
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
CID 70422933
acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate
CID 118725287
N-[(2,4-dichlorophenyl)methyl]-3,4-dimethoxyaniline
CID 742591
N-[(2-chloro-3-fluorophenyl)methyl]-3,4-dimethoxyaniline
CID 115982783
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethoxyaniline
CID 39427091
1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
CID 174821839
6-[[2,6-dideuterio-4-methoxy-3,5-bis(trideuteriomethoxy)anilino]methyl]-5-(trideuteriomethyl)quinazoline-2,4-diamine
CID 46240487
N-[(4-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 114841875
N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 115761993
6-N-[(4-methoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 44533101
3,4-dimethoxy-N-(naphthalen-1-ylmethyl)aniline
CID 23769843
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 43410818

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine?
The IUPAC name of 5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine (CID 169435987) is 5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine is COc1ccc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc1OC.
What is the InChIKey of 5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine?
The InChIKey is KPAGOYKZJYIUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-24-12-6-4-10(7-13(12)25-2)21-8-9-3-5-11-14(15(9)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23).
What are the key properties of 5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine?
5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine has a molecular weight of 359.82 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3,4-dimethoxyanilino)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 169435987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).