3-benzyl-6-chloro-1H-pyrimidine-2,4-dione

C11H9ClN2O2 — CID 937941

IUPAC3-benzyl-6-chloro-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Cl)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C11H9ClN2O2/c12-9-6-10(15)14(11(16)13-9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,13,16)
InChIKeyHVFWAEIVJCCLQR-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.24
Rot. Bonds2

About 3-benzyl-6-chloro-1H-pyrimidine-2,4-dione

3-benzyl-6-chloro-1H-pyrimidine-2,4-dione (PubChem CID 937941) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 3-benzyl-6-chloro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-6-chloro-1H-pyrimidine-2,4-dione
PubChem CID937941
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name3-benzyl-6-chloro-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Cl)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C11H9ClN2O2/c12-9-6-10(15)14(11(16)13-9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,13,16)
InChIKeyHVFWAEIVJCCLQR-UHFFFAOYSA-N
XLogP1.24
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Mavacamten
CID 117761397
6-Amino-1-benzyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2392273
1-Benzylimidazolidine-2,4,5-trione
CID 562619
5-(Benzylamino)pyrimidine-2,4(1h,3h)-dione
CID 273579
1-Benzyl-5-methyl-1H-pyrimidine-2,4-dione
CID 237953
1-benzyl-6-methylpyrimidine-2,4(1H,3H)-dione
CID 309331
6-amino-1-(2-phenylethyl)pyrimidine-2,4(1H,3H)-dione
CID 1409300
6-Phenyluracil
CID 83360
6-Amino-5-benzylamino-1-butyl-1H-pyrimidine-2,4-dione
CID 2341173
6-Amino-1-benzyl-5-methylaminouracil
CID 726225
6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione
CID 309844
6-Chloro-3-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2143092

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-chloro-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-6-chloro-1H-pyrimidine-2,4-dione (CID 937941) is 3-benzyl-6-chloro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-6-chloro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-6-chloro-1H-pyrimidine-2,4-dione is O=c1cc(Cl)[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-chloro-1H-pyrimidine-2,4-dione?
The InChIKey is HVFWAEIVJCCLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-9-6-10(15)14(11(16)13-9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,13,16).
What are the key properties of 3-benzyl-6-chloro-1H-pyrimidine-2,4-dione?
3-benzyl-6-chloro-1H-pyrimidine-2,4-dione has a molecular weight of 236.66 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 937941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).