1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione

C36H42N4O6 — CID 70207787

IUPAC1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCc1cc(C)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC2)c1
InChIInChI=1S/C20H24N2O3.C16H18N2O3/c1-11(2)16-17(18(23)15-8-12(3)7-13(4)9-15)22(10-14-5-6-14)20(25)21-19(16)24;1-8(2)12-13(17-16(21)18-15(12)20)14(19)11-6-9(3)5-10(4)7-11/h7-9,11,14H,5-6,10H2,1-4H3,(H,21,24,25);5-8H,1-4H3,(H2,17,18,20,21)
InChIKeyNEYLLJSPXAFPSK-UHFFFAOYSA-N
MW626.75 g/mol
LogP4.95
Rot. Bonds8

About 1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione

1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 70207787) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID70207787
Molecular FormulaC36H42N4O6
Molecular Weight626.75 g/mol
Exact Mass626.31
IUPAC Name1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCc1cc(C)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC2)c1
InChIInChI=1S/C20H24N2O3.C16H18N2O3/c1-11(2)16-17(18(23)15-8-12(3)7-13(4)9-15)22(10-14-5-6-14)20(25)21-19(16)24;1-8(2)12-13(17-16(21)18-15(12)20)14(19)11-6-9(3)5-10(4)7-11/h7-9,11,14H,5-6,10H2,1-4H3,(H,21,24,25);5-8H,1-4H3,(H2,17,18,20,21)
InChIKeyNEYLLJSPXAFPSK-UHFFFAOYSA-N
XLogP4.95
TPSA154.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.75
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione (CID 70207787) is 1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is Cc1cc(C)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC2)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is NEYLLJSPXAFPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.C16H18N2O3/c1-11(2)16-17(18(23)15-8-12(3)7-13(4)9-15)22(10-14-5-6-14)20(25)21-19(16)24;1-8(2)12-13(17-16(21)18-15(12)20)14(19)11-6-9(3)5-10(4)7-11/h7-9,11,14H,5-6,10H2,1-4H3,(H,21,24,25);5-8H,1-4H3,(H2,17,18,20,21).
What are the key properties of 1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione?
1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 626.75 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70207787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).