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

C21H16F3N5OS — CID 6540001

IUPAC1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H16F3N5OS/c1-11-16(17-18(25)26-10-27-19(17)31-11)12-5-7-14(8-6-12)28-20(30)29-15-4-2-3-13(9-15)21(22,23)24/h2-10H,1H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyBCZYLNWFHXDTAQ-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.91
Rot. Bonds3

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

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 6540001) has the molecular formula C21H16F3N5OS and a molecular weight of 443.45 g/mol. Its IUPAC name is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID6540001
Molecular FormulaC21H16F3N5OS
Molecular Weight443.45 g/mol
Exact Mass443.10
IUPAC Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H16F3N5OS/c1-11-16(17-18(25)26-10-27-19(17)31-11)12-5-7-14(8-6-12)28-20(30)29-15-4-2-3-13(9-15)21(22,23)24/h2-10H,1H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyBCZYLNWFHXDTAQ-UHFFFAOYSA-N
XLogP5.91
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 6540001) is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BCZYLNWFHXDTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5OS/c1-11-16(17-18(25)26-10-27-19(17)31-11)12-5-7-14(8-6-12)28-20(30)29-15-4-2-3-13(9-15)21(22,23)24/h2-10H,1H3,(H2,25,26,27)(H2,28,29,30).
What are the key properties of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 443.45 g/mol, XLogP of 5.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 6540001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).