1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea

C21H25N5OS — CID 6539984

IUPAC1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea
SMILESCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H25N5OS/c1-2-16-17(18-19(22)23-12-24-20(18)28-16)13-8-10-15(11-9-13)26-21(27)25-14-6-4-3-5-7-14/h8-12,14H,2-7H2,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyKZNKDZFOFKKZEW-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.96
Rot. Bonds4

About 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea

1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea (PubChem CID 6539984) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea
PubChem CID6539984
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea
SMILESCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H25N5OS/c1-2-16-17(18-19(22)23-12-24-20(18)28-16)13-8-10-15(11-9-13)26-21(27)25-14-6-4-3-5-7-14/h8-12,14H,2-7H2,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyKZNKDZFOFKKZEW-UHFFFAOYSA-N
XLogP4.96
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.96
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-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea?
The IUPAC name of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea (CID 6539984) is 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea is CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NC2CCCCC2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea?
The InChIKey is KZNKDZFOFKKZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-2-16-17(18-19(22)23-12-24-20(18)28-16)13-8-10-15(11-9-13)26-21(27)25-14-6-4-3-5-7-14/h8-12,14H,2-7H2,1H3,(H2,22,23,24)(H2,25,26,27).
What are the key properties of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea?
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea has a molecular weight of 395.53 g/mol, XLogP of 4.96, 4 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-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-cyclohexylurea is sourced from PubChem (CID 6539984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).