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

C28H36N4O — CID 71078635

IUPAC3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1cc2c(cc1C)-c1c/c(=N\c3c(C(C)C)cccc3C(C)C)n(CCN)c(=O)n1CC2
InChIInChI=1S/C28H36N4O/c1-17(2)22-8-7-9-23(18(3)4)27(22)30-26-16-25-24-15-20(6)19(5)14-21(24)10-12-31(25)28(33)32(26)13-11-29/h7-9,14-18H,10-13,29H2,1-6H3/b30-26+
InChIKeyCEYSAVNVCXJQAG-URGPHPNLSA-N
MW444.62 g/mol
LogP4.93
Rot. Bonds5

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

3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71078635) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID71078635
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1cc2c(cc1C)-c1c/c(=N\c3c(C(C)C)cccc3C(C)C)n(CCN)c(=O)n1CC2
InChIInChI=1S/C28H36N4O/c1-17(2)22-8-7-9-23(18(3)4)27(22)30-26-16-25-24-15-20(6)19(5)14-21(24)10-12-31(25)28(33)32(26)13-11-29/h7-9,14-18H,10-13,29H2,1-6H3/b30-26+
InChIKeyCEYSAVNVCXJQAG-URGPHPNLSA-N
XLogP4.93
TPSA65.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71078635) is 3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is Cc1cc2c(cc1C)-c1c/c(=N\c3c(C(C)C)cccc3C(C)C)n(CCN)c(=O)n1CC2.
What is the InChIKey of 3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is CEYSAVNVCXJQAG-URGPHPNLSA-N. The full InChI is InChI=1S/C28H36N4O/c1-17(2)22-8-7-9-23(18(3)4)27(22)30-26-16-25-24-15-20(6)19(5)14-21(24)10-12-31(25)28(33)32(26)13-11-29/h7-9,14-18H,10-13,29H2,1-6H3/b30-26+.
What are the key properties of 3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 444.62 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-2-[2,6-di(propan-2-yl)phenyl]imino-9,10-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71078635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).