1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C19H16F3N7OS — CID 25138101

IUPAC1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cn(CCNc2ncnc3ccsc23)cn1
InChIInChI=1S/C19H16F3N7OS/c20-19(21,22)12-2-1-3-13(8-12)27-18(30)28-15-9-29(11-26-15)6-5-23-17-16-14(4-7-31-16)24-10-25-17/h1-4,7-11H,5-6H2,(H,23,24,25)(H2,27,28,30)
InChIKeyVQYZPDHBXIROJD-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.66
Rot. Bonds6

About 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 25138101) has the molecular formula C19H16F3N7OS and a molecular weight of 447.45 g/mol. Its IUPAC name is 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID25138101
Molecular FormulaC19H16F3N7OS
Molecular Weight447.45 g/mol
Exact Mass447.11
IUPAC Name1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cn(CCNc2ncnc3ccsc23)cn1
InChIInChI=1S/C19H16F3N7OS/c20-19(21,22)12-2-1-3-13(8-12)27-18(30)28-15-9-29(11-26-15)6-5-23-17-16-14(4-7-31-16)24-10-25-17/h1-4,7-11H,5-6H2,(H,23,24,25)(H2,27,28,30)
InChIKeyVQYZPDHBXIROJD-UHFFFAOYSA-N
XLogP4.66
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 25138101) is 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cn(CCNc2ncnc3ccsc23)cn1.
What is the InChIKey of 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VQYZPDHBXIROJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7OS/c20-19(21,22)12-2-1-3-13(8-12)27-18(30)28-15-9-29(11-26-15)6-5-23-17-16-14(4-7-31-16)24-10-25-17/h1-4,7-11H,5-6H2,(H,23,24,25)(H2,27,28,30).
What are the key properties of 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 447.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]imidazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25138101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).