N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide

C27H29N3O3 — CID 46356353

IUPACN-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide
SMILESCc1ccn2c(=O)cc(COc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)nc2c1
InChIInChI=1S/C27H29N3O3/c1-17-5-6-30-24(7-17)28-22(12-25(30)31)16-33-23-4-2-3-21(11-23)29-26(32)27-13-18-8-19(14-27)10-20(9-18)15-27/h2-7,11-12,18-20H,8-10,13-16H2,1H3,(H,29,32)
InChIKeyISTYYFQSBMPYMS-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.74
Rot. Bonds5

About N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide

N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide (PubChem CID 46356353) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide
PubChem CID46356353
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide
SMILESCc1ccn2c(=O)cc(COc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)nc2c1
InChIInChI=1S/C27H29N3O3/c1-17-5-6-30-24(7-17)28-22(12-25(30)31)16-33-23-4-2-3-21(11-23)29-26(32)27-13-18-8-19(14-27)10-20(9-18)15-27/h2-7,11-12,18-20H,8-10,13-16H2,1H3,(H,29,32)
InChIKeyISTYYFQSBMPYMS-UHFFFAOYSA-N
XLogP4.74
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzamide
CID 50802599
2-(4-methoxyphenoxy)-N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]acetamide
CID 50802646
1-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-3-phenylurea
CID 46356408
N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide
CID 46356760
N-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]acetamide
CID 22580428
N-[4-methyl-3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-2-(3-methylphenoxy)acetamide
CID 46356450
N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide
CID 50793993
N-(3-hexoxyphenyl)adamantane-1-carboxamide
CID 54787334
2-(4-methylphenoxy)-N-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]acetamide
CID 50802130
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate
CID 46343210
1-(3,5-dimethylphenyl)-3-[3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46356601
methyl 4-[[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356426

Frequently Asked Questions

What is the IUPAC name of N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide (CID 46356353) is N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide is Cc1ccn2c(=O)cc(COc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)nc2c1.
What is the InChIKey of N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide?
The InChIKey is ISTYYFQSBMPYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-17-5-6-30-24(7-17)28-22(12-25(30)31)16-33-23-4-2-3-21(11-23)29-26(32)27-13-18-8-19(14-27)10-20(9-18)15-27/h2-7,11-12,18-20H,8-10,13-16H2,1H3,(H,29,32).
What are the key properties of N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide?
N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 46356353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).