6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione

C17H21N3O2 — CID 4624729

IUPAC6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione
SMILESCc1ccccc1-n1c(=O)cc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C17H21N3O2/c1-13-8-4-5-9-14(13)20-16(21)12-15(18-17(20)22)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,18,22)
InChIKeyHNVRXBNVCJPNEW-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.21
Rot. Bonds2

About 6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione

6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione (PubChem CID 4624729) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione
PubChem CID4624729
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione
SMILESCc1ccccc1-n1c(=O)cc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C17H21N3O2/c1-13-8-4-5-9-14(13)20-16(21)12-15(18-17(20)22)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,18,22)
InChIKeyHNVRXBNVCJPNEW-UHFFFAOYSA-N
XLogP2.21
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione (CID 4624729) is 6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione is Cc1ccccc1-n1c(=O)cc(N2CCCCCC2)[nH]c1=O.
What is the InChIKey of 6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione?
The InChIKey is HNVRXBNVCJPNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-8-4-5-9-14(13)20-16(21)12-15(18-17(20)22)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,18,22).
What are the key properties of 6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione?
6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione has a molecular weight of 299.37 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4624729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).