1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione

C16H20N2O2 — CID 678777

IUPAC1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C(C)(C)C)c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-12-10-14(19)18(16(2,3)4)15(20)17(12)11-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3
InChIKeyNWFUHRCIUYYVBG-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.12
Rot. Bonds2

About 1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione

1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione (PubChem CID 678777) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione
PubChem CID678777
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C(C)(C)C)c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-12-10-14(19)18(16(2,3)4)15(20)17(12)11-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3
InChIKeyNWFUHRCIUYYVBG-UHFFFAOYSA-N
XLogP2.12
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Mavacamten
CID 117761397
3-benzyl-6-chloro-1H-pyrimidine-2,4-dione
CID 937941
6-Amino-1-benzyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2392273
1-benzyl-6-methylpyrimidine-2,4(1H,3H)-dione
CID 309331
6-Phenyluracil
CID 83360
6-Amino-5-benzylamino-1-butyl-1H-pyrimidine-2,4-dione
CID 2341173
5-(Benzylamino)pyrimidine-2,4(1h,3h)-dione
CID 273579
6-Amino-1-benzyl-5-methylaminouracil
CID 726225
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide
CID 2096792
6-Chloro-3-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2143092
1-Benzyl-5-methyl-1H-pyrimidine-2,4-dione
CID 237953
1,3-Dibenzylpyrimidine-2,4-dione
CID 698951

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione (CID 678777) is 1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione is Cc1cc(=O)n(C(C)(C)C)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione?
The InChIKey is NWFUHRCIUYYVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-10-14(19)18(16(2,3)4)15(20)17(12)11-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3.
What are the key properties of 1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione?
1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione has a molecular weight of 272.35 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 678777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).