[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone

C27H30N4O2 — CID 42191212

IUPAC[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)C3CCOCC3)CC2)c1
InChIInChI=1S/C27H30N4O2/c1-19-3-2-4-23(17-19)24-18-29-26(21-5-11-28-12-6-21)30-25(24)20-7-13-31(14-8-20)27(32)22-9-15-33-16-10-22/h2-6,11-12,17-18,20,22H,7-10,13-16H2,1H3
InChIKeyXADXGIJBXKXGQH-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.65
Rot. Bonds4

About [4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone

[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 42191212) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is [4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone
PubChem CID42191212
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)C3CCOCC3)CC2)c1
InChIInChI=1S/C27H30N4O2/c1-19-3-2-4-23(17-19)24-18-29-26(21-5-11-28-12-6-21)30-25(24)20-7-13-31(14-8-20)27(32)22-9-15-33-16-10-22/h2-6,11-12,17-18,20,22H,7-10,13-16H2,1H3
InChIKeyXADXGIJBXKXGQH-UHFFFAOYSA-N
XLogP4.65
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone (CID 42191212) is [4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone is Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)C3CCOCC3)CC2)c1.
What is the InChIKey of [4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is XADXGIJBXKXGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-19-3-2-4-23(17-19)24-18-29-26(21-5-11-28-12-6-21)30-25(24)20-7-13-31(14-8-20)27(32)22-9-15-33-16-10-22/h2-6,11-12,17-18,20,22H,7-10,13-16H2,1H3.
What are the key properties of [4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 442.56 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 42191212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).