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

C23H23N5OS — CID 6540012

IUPAC1-[4-(4-amino-6-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C23H23N5OS/c1-3-5-18-19(20-21(24)25-13-26-22(20)30-18)15-8-10-16(11-9-15)27-23(29)28-17-7-4-6-14(2)12-17/h4,6-13H,3,5H2,1-2H3,(H2,24,25,26)(H2,27,28,29)
InChIKeyMKUGRPMZUYUAIX-UHFFFAOYSA-N
MW417.54 g/mol
LogP5.85
Rot. Bonds5

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

1-[4-(4-amino-6-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 6540012) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-[4-(4-amino-6-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID6540012
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name1-[4-(4-amino-6-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C23H23N5OS/c1-3-5-18-19(20-21(24)25-13-26-22(20)30-18)15-8-10-16(11-9-15)27-23(29)28-17-7-4-6-14(2)12-17/h4,6-13H,3,5H2,1-2H3,(H2,24,25,26)(H2,27,28,29)
InChIKeyMKUGRPMZUYUAIX-UHFFFAOYSA-N
XLogP5.85
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.54
LogP ≤ 55.85
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-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea (CID 6540012) is 1-[4-(4-amino-6-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea is CCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is MKUGRPMZUYUAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-3-5-18-19(20-21(24)25-13-26-22(20)30-18)15-8-10-16(11-9-15)27-23(29)28-17-7-4-6-14(2)12-17/h4,6-13H,3,5H2,1-2H3,(H2,24,25,26)(H2,27,28,29).
What are the key properties of 1-[4-(4-amino-6-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(4-amino-6-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 417.54 g/mol, XLogP of 5.85, 5 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-propylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 6540012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).