N-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide

C24H23N5O4 — CID 162701312

IUPACN-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide
SMILESCCn1c(NC(=O)c2cncnc2)c(N)c2c(OC)c(OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C24H23N5O4/c1-3-29-22(28-23(30)16-11-26-14-27-12-16)20(25)19-17(24(29)31)9-10-18(21(19)32-2)33-13-15-7-5-4-6-8-15/h4-12,14H,3,13,25H2,1-2H3,(H,28,30)
InChIKeyVROCBBYAOZZJPI-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.23
Rot. Bonds7

About N-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide

N-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide (PubChem CID 162701312) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide
PubChem CID162701312
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC NameN-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide
SMILESCCn1c(NC(=O)c2cncnc2)c(N)c2c(OC)c(OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C24H23N5O4/c1-3-29-22(28-23(30)16-11-26-14-27-12-16)20(25)19-17(24(29)31)9-10-18(21(19)32-2)33-13-15-7-5-4-6-8-15/h4-12,14H,3,13,25H2,1-2H3,(H,28,30)
InChIKeyVROCBBYAOZZJPI-UHFFFAOYSA-N
XLogP3.23
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide (CID 162701312) is N-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide is CCn1c(NC(=O)c2cncnc2)c(N)c2c(OC)c(OCc3ccccc3)ccc2c1=O.
What is the InChIKey of N-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide?
The InChIKey is VROCBBYAOZZJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-3-29-22(28-23(30)16-11-26-14-27-12-16)20(25)19-17(24(29)31)9-10-18(21(19)32-2)33-13-15-7-5-4-6-8-15/h4-12,14H,3,13,25H2,1-2H3,(H,28,30).
What are the key properties of N-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide?
N-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-ethyl-5-methoxy-1-oxo-6-phenylmethoxyisoquinolin-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 162701312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).