1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea

C19H19ClN6O2 — CID 10200918

IUPAC1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea
SMILESCc1cccc(Nc2ncnc3ccc(N(C)C(=O)N(CCCl)N=O)cc23)c1
InChIInChI=1S/C19H19ClN6O2/c1-13-4-3-5-14(10-13)23-18-16-11-15(6-7-17(16)21-12-22-18)25(2)19(27)26(24-28)9-8-20/h3-7,10-12H,8-9H2,1-2H3,(H,21,22,23)
InChIKeyNFRDLORGBPIOJT-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.46
Rot. Bonds6

About 1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea

1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea (PubChem CID 10200918) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea
PubChem CID10200918
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Name1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea
SMILESCc1cccc(Nc2ncnc3ccc(N(C)C(=O)N(CCCl)N=O)cc23)c1
InChIInChI=1S/C19H19ClN6O2/c1-13-4-3-5-14(10-13)23-18-16-11-15(6-7-17(16)21-12-22-18)25(2)19(27)26(24-28)9-8-20/h3-7,10-12H,8-9H2,1-2H3,(H,21,22,23)
InChIKeyNFRDLORGBPIOJT-UHFFFAOYSA-N
XLogP4.46
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
N-(3-methylphenyl)quinazolin-4-amine
CID 659954
4-(3-methylanilino)quinazoline-7-carboxylic acid
CID 1414137
N-[7-fluoro-4-(3-methylanilino)quinazolin-6-yl]acetamide
CID 19001462
N-[4-(3-methylanilino)quinazolin-6-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 143921739
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]urea
CID 56680549
N-(3-methylphenyl)-6-(phenylsulfanylmethyl)quinazolin-4-amine
CID 19963153
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
6-bromo-N-(3-chlorophenyl)quinazolin-4-amine
CID 720635
6-chloro-5-methyl-N-(3-methylphenyl)pyrimidin-4-amine
CID 63735421
(Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione
CID 162127082
N-(3-chlorophenyl)-6-ethylquinazolin-4-amine
CID 21002612

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea (CID 10200918) is 1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea is Cc1cccc(Nc2ncnc3ccc(N(C)C(=O)N(CCCl)N=O)cc23)c1.
What is the InChIKey of 1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea?
The InChIKey is NFRDLORGBPIOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-13-4-3-5-14(10-13)23-18-16-11-15(6-7-17(16)21-12-22-18)25(2)19(27)26(24-28)9-8-20/h3-7,10-12H,8-9H2,1-2H3,(H,21,22,23).
What are the key properties of 1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea?
1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea has a molecular weight of 398.85 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea is sourced from PubChem (CID 10200918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).