1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea

C17H17N5O — CID 67449631

IUPAC1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea
SMILESCCNC(=O)Nc1cc2c(-c3ccncn3)ccc(C)c2cn1
InChIInChI=1S/C17H17N5O/c1-3-19-17(23)22-16-8-13-12(15-6-7-18-10-21-15)5-4-11(2)14(13)9-20-16/h4-10H,3H2,1-2H3,(H2,19,20,22,23)
InChIKeyBUTXZCVRZRLABV-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.14
Rot. Bonds3

About 1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea

1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea (PubChem CID 67449631) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea
PubChem CID67449631
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea
SMILESCCNC(=O)Nc1cc2c(-c3ccncn3)ccc(C)c2cn1
InChIInChI=1S/C17H17N5O/c1-3-19-17(23)22-16-8-13-12(15-6-7-18-10-21-15)5-4-11(2)14(13)9-20-16/h4-10H,3H2,1-2H3,(H2,19,20,22,23)
InChIKeyBUTXZCVRZRLABV-UHFFFAOYSA-N
XLogP3.14
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea?
The IUPAC name of 1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea (CID 67449631) is 1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea?
The canonical SMILES for 1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea is CCNC(=O)Nc1cc2c(-c3ccncn3)ccc(C)c2cn1.
What is the InChIKey of 1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea?
The InChIKey is BUTXZCVRZRLABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-3-19-17(23)22-16-8-13-12(15-6-7-18-10-21-15)5-4-11(2)14(13)9-20-16/h4-10H,3H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea?
1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea has a molecular weight of 307.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(8-methyl-5-pyrimidin-4-ylisoquinolin-3-yl)urea is sourced from PubChem (CID 67449631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).