1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea

C21H19N5O2S — CID 6539991

IUPAC1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C21H19N5O2S/c1-12-17(18-19(22)23-11-24-20(18)29-12)13-6-8-14(9-7-13)25-21(27)26-15-4-3-5-16(10-15)28-2/h3-11H,1-2H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyJUPMOGJCVRJIHK-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.90
Rot. Bonds4

About 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 6539991) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea
PubChem CID6539991
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C21H19N5O2S/c1-12-17(18-19(22)23-11-24-20(18)29-12)13-6-8-14(9-7-13)25-21(27)26-15-4-3-5-16(10-15)28-2/h3-11H,1-2H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyJUPMOGJCVRJIHK-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea (CID 6539991) is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is JUPMOGJCVRJIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-12-17(18-19(22)23-11-24-20(18)29-12)13-6-8-14(9-7-13)25-21(27)26-15-4-3-5-16(10-15)28-2/h3-11H,1-2H3,(H2,22,23,24)(H2,25,26,27).
What are the key properties of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea?
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)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-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 6539991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).