2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine

C24H29N5O — CID 142224060

IUPAC2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine
SMILESC=C1C=C(c2ccncn2)N=C(N2CCC[C@H](c3c(CC)cccc3OC)C2)N1C
InChIInChI=1S/C24H29N5O/c1-5-18-8-6-10-22(30-4)23(18)19-9-7-13-29(15-19)24-27-21(14-17(2)28(24)3)20-11-12-25-16-26-20/h6,8,10-12,14,16,19H,2,5,7,9,13,15H2,1,3-4H3/t19-/m0/s1
InChIKeyXPNXDTYBLLHFJI-IBGZPJMESA-N
MW403.53 g/mol
LogP4.08
Rot. Bonds4

About 2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine

2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine (PubChem CID 142224060) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine.

Molecular Properties

Compound Name2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine
PubChem CID142224060
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine
SMILESC=C1C=C(c2ccncn2)N=C(N2CCC[C@H](c3c(CC)cccc3OC)C2)N1C
InChIInChI=1S/C24H29N5O/c1-5-18-8-6-10-22(30-4)23(18)19-9-7-13-29(15-19)24-27-21(14-17(2)28(24)3)20-11-12-25-16-26-20/h6,8,10-12,14,16,19H,2,5,7,9,13,15H2,1,3-4H3/t19-/m0/s1
InChIKeyXPNXDTYBLLHFJI-IBGZPJMESA-N
XLogP4.08
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine with MolForge

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Related Compounds

2-[3-[2-ethyl-5-(6-ethyl-2-pyridinyl)phenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine
CID 142224010
1-methyl-6-methylidene-2-[3-(4-phenylphenyl)piperidin-1-yl]-4-pyrimidin-4-ylpyrimidine
CID 142224103
1-methyl-6-methylidene-2-[3-(2-pyridin-4-ylphenyl)piperidin-1-yl]-4-pyrimidin-4-ylpyrimidine
CID 142224056
2-[1-[1-(1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidin-2-yl)piperidin-3-yl]ethenyl]-3,4-dihydro-1H-isoquinoline
CID 142224109
1-methyl-6-methylidene-2-[4-methyl-3-(1-piperidin-1-ylethenyl)piperazin-1-yl]-4-pyrimidin-4-ylpyrimidine
CID 142223992
2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124971378
6,7-dimethoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)phthalazine
CID 24878591
2-(2-methoxy-5-methylphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124956873
1-[2-(4-fluoro-2-methoxyphenyl)ethyl]-2,2-dimethyl-8-pyrimidin-4-yl-4,6-dihydro-3H-pyrimido[1,2-a]pyrimidine
CID 151801201
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 126440128
9-[2-(2-methoxyphenyl)ethyl]-8-methyl-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 68697949
2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124965599

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine?
The IUPAC name of 2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine (CID 142224060) is 2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine.
What is the SMILES notation for 2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine?
The canonical SMILES for 2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine is C=C1C=C(c2ccncn2)N=C(N2CCC[C@H](c3c(CC)cccc3OC)C2)N1C.
What is the InChIKey of 2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine?
The InChIKey is XPNXDTYBLLHFJI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N5O/c1-5-18-8-6-10-22(30-4)23(18)19-9-7-13-29(15-19)24-27-21(14-17(2)28(24)3)20-11-12-25-16-26-20/h6,8,10-12,14,16,19H,2,5,7,9,13,15H2,1,3-4H3/t19-/m0/s1.
What are the key properties of 2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine?
2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine has a molecular weight of 403.53 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine is sourced from PubChem (CID 142224060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).