(4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

C29H35N5O — CID 3008937

IUPAC(4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C29H35N5O/c1-22-28(23(2)31-21-30-22)29(35)33-19-13-24(14-20-33)32-17-15-27(16-18-32)34(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-12,21,24,27H,13-20H2,1-2H3
InChIKeyQQVCTYISHLKPPR-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.00
Rot. Bonds5

About (4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 3008937) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID3008937
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C29H35N5O/c1-22-28(23(2)31-21-30-22)29(35)33-19-13-24(14-20-33)32-17-15-27(16-18-32)34(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-12,21,24,27H,13-20H2,1-2H3
InChIKeyQQVCTYISHLKPPR-UHFFFAOYSA-N
XLogP5.00
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 3008937) is (4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1ncnc(C)c1C(=O)N1CCC(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is QQVCTYISHLKPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O/c1-22-28(23(2)31-21-30-22)29(35)33-19-13-24(14-20-33)32-17-15-27(16-18-32)34(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-12,21,24,27H,13-20H2,1-2H3.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 469.63 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3008937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).