1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

C18H18N2O2 — CID 90354799

IUPAC1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccn1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H18N2O2/c21-16(8-9-17(22)18-19-10-3-11-20-18)15-7-6-13-4-1-2-5-14(13)12-15/h3,6-7,10-12H,1-2,4-5,8-9H2
InChIKeyNVNGARWVDDHUHA-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.20
Rot. Bonds5

About 1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (PubChem CID 90354799) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
PubChem CID90354799
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccn1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H18N2O2/c21-16(8-9-17(22)18-19-10-3-11-20-18)15-7-6-13-4-1-2-5-14(13)12-15/h3,6-7,10-12H,1-2,4-5,8-9H2
InChIKeyNVNGARWVDDHUHA-UHFFFAOYSA-N
XLogP3.20
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The IUPAC name of 1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (CID 90354799) is 1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The canonical SMILES for 1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is O=C(CCC(=O)c1ncccn1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The InChIKey is NVNGARWVDDHUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-16(8-9-17(22)18-19-10-3-11-20-18)15-7-6-13-4-1-2-5-14(13)12-15/h3,6-7,10-12H,1-2,4-5,8-9H2.
What are the key properties of 1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione has a molecular weight of 294.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is sourced from PubChem (CID 90354799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).