1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea

C21H19N5O2S — CID 6540023

IUPAC1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cccc(C)c2)ccc1-c1csc2ncnc(N)c12
InChIInChI=1S/C21H19N5O2S/c1-12-4-3-5-13(8-12)25-21(27)26-14-6-7-15(17(9-14)28-2)16-10-29-20-18(16)19(22)23-11-24-20/h3-11H,1-2H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyAUEDINJRBZYSTK-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.90
Rot. Bonds4

About 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea (PubChem CID 6540023) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea
PubChem CID6540023
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cccc(C)c2)ccc1-c1csc2ncnc(N)c12
InChIInChI=1S/C21H19N5O2S/c1-12-4-3-5-13(8-12)25-21(27)26-14-6-7-15(17(9-14)28-2)16-10-29-20-18(16)19(22)23-11-24-20/h3-11H,1-2H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyAUEDINJRBZYSTK-UHFFFAOYSA-N
XLogP4.90
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea with MolForge

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Related Compounds

Thienopyrimidine deriv. 13
CID 6539990
Thienopyrimidine deriv. 14
CID 6539991
Thienopyrimidine deriv. 15
CID 6539992
Thienopyrimidine deriv. 85
CID 6540018
Thienopyrimidine deriv. 93
CID 6540026
N-[3-({5-phenylthieno[2,3-d]pyrimidin-4-yl}oxy)phenyl]acetamide
CID 4582216
N-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 2462466
N-[2-(4-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 23631944
N-[3-(4-Amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-N'-(3-methoxyphenyl)urea
CID 59823465
6-(2-methoxyphenyl)-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 117803889
6-(2-methoxyphenyl)-N-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 118734183
N-(4-methoxyphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 705975

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea (CID 6540023) is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea is COc1cc(NC(=O)Nc2cccc(C)c2)ccc1-c1csc2ncnc(N)c12.
What is the InChIKey of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea?
The InChIKey is AUEDINJRBZYSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-12-4-3-5-13(8-12)25-21(27)26-14-6-7-15(17(9-14)28-2)16-10-29-20-18(16)19(22)23-11-24-20/h3-11H,1-2H3,(H2,22,23,24)(H2,25,26,27).
What are the key properties of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea?
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea has a molecular weight of 405.48 g/mol, XLogP of 4.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-methoxyphenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 6540023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).