2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide

C22H32N4O2 — CID 97137006

IUPAC2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide
SMILESC[C@H](CNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1CCCC1
InChIInChI=1S/C22H32N4O2/c1-14(26-4-2-3-5-26)12-23-19(27)18-13-24-21(25-20(18)28)22-9-15-6-16(10-22)8-17(7-15)11-22/h13-17H,2-12H2,1H3,(H,23,27)(H,24,25,28)/t14-,15?,16?,17?,22?/m1/s1
InChIKeyWEIPTHLGYLQIGC-XSXQVXRUSA-N
MW384.52 g/mol
LogP2.45
Rot. Bonds5

About 2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide

2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide (PubChem CID 97137006) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide
PubChem CID97137006
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide
SMILESC[C@H](CNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1CCCC1
InChIInChI=1S/C22H32N4O2/c1-14(26-4-2-3-5-26)12-23-19(27)18-13-24-21(25-20(18)28)22-9-15-6-16(10-22)8-17(7-15)11-22/h13-17H,2-12H2,1H3,(H,23,27)(H,24,25,28)/t14-,15?,16?,17?,22?/m1/s1
InChIKeyWEIPTHLGYLQIGC-XSXQVXRUSA-N
XLogP2.45
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide (CID 97137006) is 2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide is C[C@H](CNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1CCCC1.
What is the InChIKey of 2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide?
The InChIKey is WEIPTHLGYLQIGC-XSXQVXRUSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-14(26-4-2-3-5-26)12-23-19(27)18-13-24-21(25-20(18)28)22-9-15-6-16(10-22)8-17(7-15)11-22/h13-17H,2-12H2,1H3,(H,23,27)(H,24,25,28)/t14-,15?,16?,17?,22?/m1/s1.
What are the key properties of 2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide?
2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-oxo-N-[(2R)-2-pyrrolidin-1-ylpropyl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97137006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).