2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

C21H21ClN6O — CID 164609206

IUPAC2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
SMILESCCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3ccccc23)n[nH]1
InChIInChI=1S/C21H21ClN6O/c1-3-15-11-19(28-27-15)25-20-16-6-4-5-7-17(16)24-21(26-20)23-12-13-8-9-14(22)10-18(13)29-2/h4-11H,3,12H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyWVGVBQKQWYZEAP-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.93
Rot. Bonds7

About 2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine (PubChem CID 164609206) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
PubChem CID164609206
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
SMILESCCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3ccccc23)n[nH]1
InChIInChI=1S/C21H21ClN6O/c1-3-15-11-19(28-27-15)25-20-16-6-4-5-7-17(16)24-21(26-20)23-12-13-8-9-14(22)10-18(13)29-2/h4-11H,3,12H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyWVGVBQKQWYZEAP-UHFFFAOYSA-N
XLogP4.93
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3-chlorophenyl)-3-N-[(3-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327837
4-N-(3-chlorophenyl)-3-N-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327838
N-(5-methyl-1H-pyrazol-3-yl)-2-phenoxyquinazolin-4-amine
CID 9901505
6-(5-Chloro-2-methoxy-phenyl)-N*4*-(1H-indazol-6-yl)-pyrimidine-2,4-diamine
CID 11245550
5-Butyl-8-chloro-2-(4-methoxy-phenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 17863136
Grk6-IN-1
CID 163196291
7-chloro-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 1490540
N-{7-chloro-2-[2-(2-methoxyphenyl)vinyl]-4-quinazolinyl}-N-[4-(diethylamino)-1-methylbutyl]amine
CID 11836869
4-N-[7-chloro-2-[2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 52945379
8-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine
CID 127045747
5-chloro-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]quinazolin-4-amine
CID 127047298
2-(azepan-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methoxyquinazolin-4-amine
CID 134816472

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine (CID 164609206) is 2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine is CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3ccccc23)n[nH]1.
What is the InChIKey of 2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
The InChIKey is WVGVBQKQWYZEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-3-15-11-19(28-27-15)25-20-16-6-4-5-7-17(16)24-21(26-20)23-12-13-8-9-14(22)10-18(13)29-2/h4-11H,3,12H2,1-2H3,(H3,23,24,25,26,27,28).
What are the key properties of 2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine?
2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine has a molecular weight of 408.89 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chloro-2-methoxyphenyl)methyl]-4-N-(5-ethyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 164609206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).