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

C21H30N4O2 — CID 97137563

IUPAC2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(NC[C@H]1CCCNC1)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C21H30N4O2/c26-18(23-11-13-2-1-3-22-10-13)17-12-24-20(25-19(17)27)21-7-14-4-15(8-21)6-16(5-14)9-21/h12-16,22H,1-11H2,(H,23,26)(H,24,25,27)/t13-,14?,15?,16?,21?/m0/s1
InChIKeyZOOYQECABIFBOK-JHMRYYBSSA-N
MW370.50 g/mol
LogP1.97
Rot. Bonds4

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

2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide (PubChem CID 97137563) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide
PubChem CID97137563
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(NC[C@H]1CCCNC1)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C21H30N4O2/c26-18(23-11-13-2-1-3-22-10-13)17-12-24-20(25-19(17)27)21-7-14-4-15(8-21)6-16(5-14)9-21/h12-16,22H,1-11H2,(H,23,26)(H,24,25,27)/t13-,14?,15?,16?,21?/m0/s1
InChIKeyZOOYQECABIFBOK-JHMRYYBSSA-N
XLogP1.97
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 97154853
2-(1-adamantyl)-N-[(5-methylpyrazin-2-yl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 70768971
2-(1-adamantyl)-N-(3-ethoxypropyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 70785400
2-(1-adamantyl)-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97114525
2-oxo-N-(piperidin-3-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 119463989
N-(piperidin-3-ylmethyl)adamantane-1-carboxamide;hydrochloride
CID 119462908
2-(1-adamantyl)-N-methyl-6-oxo-N-(pyrazolidin-3-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 134067488
2,5-dichloro-N-(piperidin-3-ylmethyl)thiophene-3-carboxamide;hydrochloride
CID 119461858
4-oxo-N-(piperidin-3-ylmethyl)-3H-phthalazine-1-carboxamide
CID 71564585
2-methyl-N-(piperidin-3-ylmethyl)pyridine-3-carboxamide;dihydrochloride
CID 119462332
2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 70725360

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide (CID 97137563) is 2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide is O=C(NC[C@H]1CCCNC1)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O.
What is the InChIKey of 2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide?
The InChIKey is ZOOYQECABIFBOK-JHMRYYBSSA-N. The full InChI is InChI=1S/C21H30N4O2/c26-18(23-11-13-2-1-3-22-10-13)17-12-24-20(25-19(17)27)21-7-14-4-15(8-21)6-16(5-14)9-21/h12-16,22H,1-11H2,(H,23,26)(H,24,25,27)/t13-,14?,15?,16?,21?/m0/s1.
What are the key properties of 2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide?
2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-oxo-N-[[(3S)-piperidin-3-yl]methyl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97137563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).