2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide

C21H30N4O2 — CID 97147794

IUPAC2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCN1CC[C@@H](N(C)C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)C1
InChIInChI=1S/C21H30N4O2/c1-24-4-3-16(12-24)25(2)19(27)17-11-22-20(23-18(17)26)21-8-13-5-14(9-21)7-15(6-13)10-21/h11,13-16H,3-10,12H2,1-2H3,(H,22,23,26)/t13?,14?,15?,16-,21?/m1/s1
InChIKeyXILLUYPFIDQASJ-HIHZZFLASA-N
MW370.50 g/mol
LogP2.01
Rot. Bonds3

About 2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide

2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 97147794) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID97147794
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCN1CC[C@@H](N(C)C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)C1
InChIInChI=1S/C21H30N4O2/c1-24-4-3-16(12-24)25(2)19(27)17-11-22-20(23-18(17)26)21-8-13-5-14(9-21)7-15(6-13)10-21/h11,13-16H,3-10,12H2,1-2H3,(H,22,23,26)/t13?,14?,15?,16-,21?/m1/s1
InChIKeyXILLUYPFIDQASJ-HIHZZFLASA-N
XLogP2.01
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 97147794) is 2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide is CN1CC[C@@H](N(C)C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)C1.
What is the InChIKey of 2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is XILLUYPFIDQASJ-HIHZZFLASA-N. The full InChI is InChI=1S/C21H30N4O2/c1-24-4-3-16(12-24)25(2)19(27)17-11-22-20(23-18(17)26)21-8-13-5-14(9-21)7-15(6-13)10-21/h11,13-16H,3-10,12H2,1-2H3,(H,22,23,26)/t13?,14?,15?,16-,21?/m1/s1.
What are the key properties of 2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97147794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).