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

C20H15Cl2N5OS — CID 6540004

IUPAC1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C20H15Cl2N5OS/c1-10-16(17-18(23)24-9-25-19(17)29-10)11-2-4-14(5-3-11)26-20(28)27-15-7-12(21)6-13(22)8-15/h2-9H,1H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyCPGDDAIHGOCSDF-UHFFFAOYSA-N
MW444.35 g/mol
LogP6.20
Rot. Bonds3

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

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 6540004) has the molecular formula C20H15Cl2N5OS and a molecular weight of 444.35 g/mol. Its IUPAC name is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea
PubChem CID6540004
Molecular FormulaC20H15Cl2N5OS
Molecular Weight444.35 g/mol
Exact Mass443.04
IUPAC Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C20H15Cl2N5OS/c1-10-16(17-18(23)24-9-25-19(17)29-10)11-2-4-14(5-3-11)26-20(28)27-15-7-12(21)6-13(22)8-15/h2-9H,1H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyCPGDDAIHGOCSDF-UHFFFAOYSA-N
XLogP6.20
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 56.20
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-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea (CID 6540004) is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea is Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is CPGDDAIHGOCSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5OS/c1-10-16(17-18(23)24-9-25-19(17)29-10)11-2-4-14(5-3-11)26-20(28)27-15-7-12(21)6-13(22)8-15/h2-9H,1H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea?
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 444.35 g/mol, XLogP of 6.20, 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-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 6540004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).