2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea

C29H37N5O2 — CID 71078636

IUPAC2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
SMILESCc1cc2c(cc1C)-c1c/c(=N\c3c(C(C)C)cccc3C(C)C)n(CCNC(N)=O)c(=O)n1CC2
InChIInChI=1S/C29H37N5O2/c1-17(2)22-8-7-9-23(18(3)4)27(22)32-26-16-25-24-15-20(6)19(5)14-21(24)10-12-33(25)29(36)34(26)13-11-31-28(30)35/h7-9,14-18H,10-13H2,1-6H3,(H3,30,31,35)/b32-26+
InChIKeyRGECJSYPXPJJIE-HMZBKAONSA-N
MW487.65 g/mol
LogP4.64
Rot. Bonds6

About 2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea

2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea (PubChem CID 71078636) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea.

Molecular Properties

Compound Name2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
PubChem CID71078636
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
SMILESCc1cc2c(cc1C)-c1c/c(=N\c3c(C(C)C)cccc3C(C)C)n(CCNC(N)=O)c(=O)n1CC2
InChIInChI=1S/C29H37N5O2/c1-17(2)22-8-7-9-23(18(3)4)27(22)32-26-16-25-24-15-20(6)19(5)14-21(24)10-12-33(25)29(36)34(26)13-11-31-28(30)35/h7-9,14-18H,10-13H2,1-6H3,(H3,30,31,35)/b32-26+
InChIKeyRGECJSYPXPJJIE-HMZBKAONSA-N
XLogP4.64
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
The IUPAC name of 2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea (CID 71078636) is 2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea.
What is the SMILES notation for 2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
The canonical SMILES for 2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea is Cc1cc2c(cc1C)-c1c/c(=N\c3c(C(C)C)cccc3C(C)C)n(CCNC(N)=O)c(=O)n1CC2.
What is the InChIKey of 2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
The InChIKey is RGECJSYPXPJJIE-HMZBKAONSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-17(2)22-8-7-9-23(18(3)4)27(22)32-26-16-25-24-15-20(6)19(5)14-21(24)10-12-33(25)29(36)34(26)13-11-31-28(30)35/h7-9,14-18H,10-13H2,1-6H3,(H3,30,31,35)/b32-26+.
What are the key properties of 2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea?
2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea has a molecular weight of 487.65 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea is sourced from PubChem (CID 71078636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).