1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea

C17H22N4O3 — CID 124617007

IUPAC1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea
SMILESCc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)Nc1nccn(C)c1=O
InChIInChI=1S/C17H22N4O3/c1-10-7-11-12(8-17(2,3)9-13(11)24-10)19-16(23)20-14-15(22)21(4)6-5-18-14/h5-7,12H,8-9H2,1-4H3,(H2,18,19,20,23)/t12-/m0/s1
InChIKeyYDKWTVICCZJXBV-LBPRGKRZSA-N
MW330.39 g/mol
LogP2.52
Rot. Bonds2

About 1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea

1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea (PubChem CID 124617007) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea.

Molecular Properties

Compound Name1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea
PubChem CID124617007
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea
SMILESCc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)Nc1nccn(C)c1=O
InChIInChI=1S/C17H22N4O3/c1-10-7-11-12(8-17(2,3)9-13(11)24-10)19-16(23)20-14-15(22)21(4)6-5-18-14/h5-7,12H,8-9H2,1-4H3,(H2,18,19,20,23)/t12-/m0/s1
InChIKeyYDKWTVICCZJXBV-LBPRGKRZSA-N
XLogP2.52
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea?
The IUPAC name of 1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea (CID 124617007) is 1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea.
What is the SMILES notation for 1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea?
The canonical SMILES for 1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea is Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)Nc1nccn(C)c1=O.
What is the InChIKey of 1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea?
The InChIKey is YDKWTVICCZJXBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-10-7-11-12(8-17(2,3)9-13(11)24-10)19-16(23)20-14-15(22)21(4)6-5-18-14/h5-7,12H,8-9H2,1-4H3,(H2,18,19,20,23)/t12-/m0/s1.
What are the key properties of 1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea?
1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea has a molecular weight of 330.39 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-oxopyrazin-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea is sourced from PubChem (CID 124617007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).