3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione

C22H27N3O2 — CID 90489831

IUPAC3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(CNc2cc(=O)n(C34CC5CC(CC(C5)C3)C4)c(=O)[nH]2)cc1
InChIInChI=1S/C22H27N3O2/c1-14-2-4-15(5-3-14)13-23-19-9-20(26)25(21(27)24-19)22-10-16-6-17(11-22)8-18(7-16)12-22/h2-5,9,16-18,23H,6-8,10-13H2,1H3,(H,24,27)
InChIKeyQPBJBDBFUPBKSK-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.38
Rot. Bonds4

About 3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione

3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione (PubChem CID 90489831) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione
PubChem CID90489831
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(CNc2cc(=O)n(C34CC5CC(CC(C5)C3)C4)c(=O)[nH]2)cc1
InChIInChI=1S/C22H27N3O2/c1-14-2-4-15(5-3-14)13-23-19-9-20(26)25(21(27)24-19)22-10-16-6-17(11-22)8-18(7-16)12-22/h2-5,9,16-18,23H,6-8,10-13H2,1H3,(H,24,27)
InChIKeyQPBJBDBFUPBKSK-UHFFFAOYSA-N
XLogP3.38
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione (CID 90489831) is 3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione is Cc1ccc(CNc2cc(=O)n(C34CC5CC(CC(C5)C3)C4)c(=O)[nH]2)cc1.
What is the InChIKey of 3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione?
The InChIKey is QPBJBDBFUPBKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-14-2-4-15(5-3-14)13-23-19-9-20(26)25(21(27)24-19)22-10-16-6-17(11-22)8-18(7-16)12-22/h2-5,9,16-18,23H,6-8,10-13H2,1H3,(H,24,27).
What are the key properties of 3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione?
3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione has a molecular weight of 365.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-6-[(4-methylphenyl)methylamino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 90489831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).