1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea

C24H29N5O2S — CID 22243890

IUPAC1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea
SMILESCOc1cc2c(NC(=S)Nc3c(C)cccc3C)ncnc2cc1OCCN1CCCC1
InChIInChI=1S/C24H29N5O2S/c1-16-7-6-8-17(2)22(16)27-24(32)28-23-18-13-20(30-3)21(14-19(18)25-15-26-23)31-12-11-29-9-4-5-10-29/h6-8,13-15H,4-5,9-12H2,1-3H3,(H2,25,26,27,28,32)
InChIKeyOMDJJRJKLZLZFR-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.54
Rot. Bonds7

About 1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea

1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea (PubChem CID 22243890) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea
PubChem CID22243890
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea
SMILESCOc1cc2c(NC(=S)Nc3c(C)cccc3C)ncnc2cc1OCCN1CCCC1
InChIInChI=1S/C24H29N5O2S/c1-16-7-6-8-17(2)22(16)27-24(32)28-23-18-13-20(30-3)21(14-19(18)25-15-26-23)31-12-11-29-9-4-5-10-29/h6-8,13-15H,4-5,9-12H2,1-3H3,(H2,25,26,27,28,32)
InChIKeyOMDJJRJKLZLZFR-UHFFFAOYSA-N
XLogP4.54
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-2-methylbenzenesulfonamide
CID 10276098
1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine
CID 22243905
3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide
CID 154057718
N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
CID 10304142
2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine
CID 22243855
N-(1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 10296738
4-fluoro-3-[[6-methoxy-7-(2-thiomorpholin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol
CID 118112000
1-(6,7-dimethoxyquinazolin-4-yl)-2-[3-(dimethylamino)propyl]-3-(2,6-dimethylphenyl)guanidine
CID 22243920
1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea
CID 22649224
6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 129263058

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea (CID 22243890) is 1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea is COc1cc2c(NC(=S)Nc3c(C)cccc3C)ncnc2cc1OCCN1CCCC1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea?
The InChIKey is OMDJJRJKLZLZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-16-7-6-8-17(2)22(16)27-24(32)28-23-18-13-20(30-3)21(14-19(18)25-15-26-23)31-12-11-29-9-4-5-10-29/h6-8,13-15H,4-5,9-12H2,1-3H3,(H2,25,26,27,28,32).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea?
1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea has a molecular weight of 451.60 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea is sourced from PubChem (CID 22243890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).