2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine

C13H15ClN4O3 — CID 18326535

IUPAC2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine
SMILESCCCOCCNc1nc(Cl)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H15ClN4O3/c1-2-6-21-7-5-15-12-10-8-9(18(19)20)3-4-11(10)16-13(14)17-12/h3-4,8H,2,5-7H2,1H3,(H,15,16,17)
InChIKeyCJHNVSWWWGHPIF-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.03
Rot. Bonds7

About 2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine

2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine (PubChem CID 18326535) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine
PubChem CID18326535
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine
SMILESCCCOCCNc1nc(Cl)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H15ClN4O3/c1-2-6-21-7-5-15-12-10-8-9(18(19)20)3-4-11(10)16-13(14)17-12/h3-4,8H,2,5-7H2,1H3,(H,15,16,17)
InChIKeyCJHNVSWWWGHPIF-UHFFFAOYSA-N
XLogP3.03
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate
CID 121002279
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
6-chloro-3-nitro-N-(2-propoxyethyl)pyridin-2-amine
CID 87810175
2,4-dichloro-6-nitroquinazoline
CID 12703366
2-chloro-6-nitro-4-propoxyquinoline
CID 155587986
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine
CID 19709765
N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine
CID 18326433
N-(3-butoxypropyl)-6-nitroquinolin-2-amine
CID 78894533
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine
CID 68516868
2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine
CID 11609884
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693181

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine?
The IUPAC name of 2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine (CID 18326535) is 2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine.
What is the SMILES notation for 2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine?
The canonical SMILES for 2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine is CCCOCCNc1nc(Cl)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine?
The InChIKey is CJHNVSWWWGHPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c1-2-6-21-7-5-15-12-10-8-9(18(19)20)3-4-11(10)16-13(14)17-12/h3-4,8H,2,5-7H2,1H3,(H,15,16,17).
What are the key properties of 2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine?
2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine has a molecular weight of 310.74 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine is sourced from PubChem (CID 18326535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).