7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine

C19H23N5OS — CID 91424513

IUPAC7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine
SMILESC=S(N)(=O)c1cccc(CNc2ccc3c(NC(C)C)ncnc3c2)c1
InChIInChI=1S/C19H23N5OS/c1-13(2)24-19-17-8-7-15(10-18(17)22-12-23-19)21-11-14-5-4-6-16(9-14)26(3,20)25/h4-10,12-13,21H,3,11H2,1-2H3,(H2,20,25)(H,22,23,24)
InChIKeyKDCAKHZOCDQOLW-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.01
Rot. Bonds6

About 7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine

7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine (PubChem CID 91424513) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine.

Molecular Properties

Compound Name7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine
PubChem CID91424513
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine
SMILESC=S(N)(=O)c1cccc(CNc2ccc3c(NC(C)C)ncnc3c2)c1
InChIInChI=1S/C19H23N5OS/c1-13(2)24-19-17-8-7-15(10-18(17)22-12-23-19)21-11-14-5-4-6-16(9-14)26(3,20)25/h4-10,12-13,21H,3,11H2,1-2H3,(H2,20,25)(H,22,23,24)
InChIKeyKDCAKHZOCDQOLW-UHFFFAOYSA-N
XLogP3.01
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine with MolForge

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Related Compounds

6-methyl-7-[(3-methylsulfonylphenyl)methoxy]-N-propan-2-ylquinazolin-4-amine
CID 90871779
ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate
CID 143834059
7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine
CID 90882771
3-[1-[(7-chloroquinazolin-4-yl)amino]propyl]benzenesulfonamide
CID 133300829
3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 133418607
3-[(4-cyanoanilino)methyl]benzenesulfonamide
CID 122157812
6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 58119058
3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 123147947
6-N-[(3-methylphenyl)methyl]-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 115265810
N-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6,7-dimethoxyquinazolin-4-amine;N-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-methoxyquinazolin-4-amine;4-[[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]methyl]benzenesulfonamide;4-[[(7-methoxy-2-methylquinazolin-4-yl)amino]methyl]benzenesulfonamide
CID 162253272
6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]pyridin-3-amine
CID 167753272
[4-[[(7-chloroquinazolin-4-yl)amino]methyl]phenyl]urea
CID 86917015

Frequently Asked Questions

What is the IUPAC name of 7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine?
The IUPAC name of 7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine (CID 91424513) is 7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine.
What is the SMILES notation for 7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine?
The canonical SMILES for 7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine is C=S(N)(=O)c1cccc(CNc2ccc3c(NC(C)C)ncnc3c2)c1.
What is the InChIKey of 7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine?
The InChIKey is KDCAKHZOCDQOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-13(2)24-19-17-8-7-15(10-18(17)22-12-23-19)21-11-14-5-4-6-16(9-14)26(3,20)25/h4-10,12-13,21H,3,11H2,1-2H3,(H2,20,25)(H,22,23,24).
What are the key properties of 7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine?
7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine has a molecular weight of 369.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine is sourced from PubChem (CID 91424513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).