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

C21H25N5OS — CID 6539982

IUPAC1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(cyclohexylmethyl)urea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C21H25N5OS/c1-13-17(18-19(22)24-12-25-20(18)28-13)15-7-9-16(10-8-15)26-21(27)23-11-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H2,22,24,25)(H2,23,26,27)
InChIKeyYTOMBAGWKAJACA-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.95
Rot. Bonds4

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

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(cyclohexylmethyl)urea (PubChem CID 6539982) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(cyclohexylmethyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(cyclohexylmethyl)urea
PubChem CID6539982
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(cyclohexylmethyl)urea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C21H25N5OS/c1-13-17(18-19(22)24-12-25-20(18)28-13)15-7-9-16(10-8-15)26-21(27)23-11-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H2,22,24,25)(H2,23,26,27)
InChIKeyYTOMBAGWKAJACA-UHFFFAOYSA-N
XLogP4.95
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 ≤ 54.95
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-(cyclohexylmethyl)urea?
The IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(cyclohexylmethyl)urea (CID 6539982) is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(cyclohexylmethyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(cyclohexylmethyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(cyclohexylmethyl)urea is Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NCC2CCCCC2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(cyclohexylmethyl)urea?
The InChIKey is YTOMBAGWKAJACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-13-17(18-19(22)24-12-25-20(18)28-13)15-7-9-16(10-8-15)26-21(27)23-11-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H2,22,24,25)(H2,23,26,27).
What are the key properties of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(cyclohexylmethyl)urea?
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(cyclohexylmethyl)urea has a molecular weight of 395.53 g/mol, XLogP of 4.95, 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-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(cyclohexylmethyl)urea is sourced from PubChem (CID 6539982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).