N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide

C21H26N4O2 — CID 46969204

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
SMILESCN(CC1OCCc2ccccc21)C(=O)c1cnc(N2CCCCC2)nc1
InChIInChI=1S/C21H26N4O2/c1-24(15-19-18-8-4-3-7-16(18)9-12-27-19)20(26)17-13-22-21(23-14-17)25-10-5-2-6-11-25/h3-4,7-8,13-14,19H,2,5-6,9-12,15H2,1H3
InChIKeyINWZBKOVNBAPOR-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.85
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide (PubChem CID 46969204) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
PubChem CID46969204
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
SMILESCN(CC1OCCc2ccccc21)C(=O)c1cnc(N2CCCCC2)nc1
InChIInChI=1S/C21H26N4O2/c1-24(15-19-18-8-4-3-7-16(18)9-12-27-19)20(26)17-13-22-21(23-14-17)25-10-5-2-6-11-25/h3-4,7-8,13-14,19H,2,5-6,9-12,15H2,1H3
InChIKeyINWZBKOVNBAPOR-UHFFFAOYSA-N
XLogP2.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide (CID 46969204) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide is CN(CC1OCCc2ccccc21)C(=O)c1cnc(N2CCCCC2)nc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide?
The InChIKey is INWZBKOVNBAPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-24(15-19-18-8-4-3-7-16(18)9-12-27-19)20(26)17-13-22-21(23-14-17)25-10-5-2-6-11-25/h3-4,7-8,13-14,19H,2,5-6,9-12,15H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 46969204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).