2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide

C20H28N4O3 — CID 70755022

IUPAC2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCNC(=O)CCCNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C20H28N4O3/c1-21-16(25)3-2-4-22-17(26)15-11-23-19(24-18(15)27)20-8-12-5-13(9-20)7-14(6-12)10-20/h11-14H,2-10H2,1H3,(H,21,25)(H,22,26)(H,23,24,27)
InChIKeyKCOHKEXZOFSAGB-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.49
Rot. Bonds6

About 2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide

2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 70755022) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID70755022
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCNC(=O)CCCNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C20H28N4O3/c1-21-16(25)3-2-4-22-17(26)15-11-23-19(24-18(15)27)20-8-12-5-13(9-20)7-14(6-12)10-20/h11-14H,2-10H2,1H3,(H,21,25)(H,22,26)(H,23,24,27)
InChIKeyKCOHKEXZOFSAGB-UHFFFAOYSA-N
XLogP1.49
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 70755022) is 2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide is CNC(=O)CCCNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O.
What is the InChIKey of 2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is KCOHKEXZOFSAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-21-16(25)3-2-4-22-17(26)15-11-23-19(24-18(15)27)20-8-12-5-13(9-20)7-14(6-12)10-20/h11-14H,2-10H2,1H3,(H,21,25)(H,22,26)(H,23,24,27).
What are the key properties of 2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[4-(methylamino)-4-oxobutyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70755022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).