N-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide

C21H26N4O2 — CID 71171391

IUPACN-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide
SMILESO=C(NCC1CCN(C(=O)C2C[C@@H]2C2C=CC=CC2)CC1)c1ccncn1
InChIInChI=1S/C21H26N4O2/c26-20(19-6-9-22-14-24-19)23-13-15-7-10-25(11-8-15)21(27)18-12-17(18)16-4-2-1-3-5-16/h1-4,6,9,14-18H,5,7-8,10-13H2,(H,23,26)/t16?,17-,18?/m1/s1
InChIKeyABJYGVRCAWLTQY-LXPRWKDFSA-N
MW366.47 g/mol
LogP2.21
Rot. Bonds5

About N-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide

N-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 71171391) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide
PubChem CID71171391
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide
SMILESO=C(NCC1CCN(C(=O)C2C[C@@H]2C2C=CC=CC2)CC1)c1ccncn1
InChIInChI=1S/C21H26N4O2/c26-20(19-6-9-22-14-24-19)23-13-15-7-10-25(11-8-15)21(27)18-12-17(18)16-4-2-1-3-5-16/h1-4,6,9,14-18H,5,7-8,10-13H2,(H,23,26)/t16?,17-,18?/m1/s1
InChIKeyABJYGVRCAWLTQY-LXPRWKDFSA-N
XLogP2.21
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide (CID 71171391) is N-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide is O=C(NCC1CCN(C(=O)C2C[C@@H]2C2C=CC=CC2)CC1)c1ccncn1.
What is the InChIKey of N-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is ABJYGVRCAWLTQY-LXPRWKDFSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-20(19-6-9-22-14-24-19)23-13-15-7-10-25(11-8-15)21(27)18-12-17(18)16-4-2-1-3-5-16/h1-4,6,9,14-18H,5,7-8,10-13H2,(H,23,26)/t16?,17-,18?/m1/s1.
What are the key properties of N-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide?
N-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2R)-2-cyclohexa-2,4-dien-1-ylcyclopropanecarbonyl]piperidin-4-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71171391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).