1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea

C20H24N6O3 — CID 136537844

IUPAC1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea
SMILESCC1Oc2ccc(NC(=O)N(C)C3CCN(c4cnccn4)CC3)cc2NC1=O
InChIInChI=1S/C20H24N6O3/c1-13-19(27)24-16-11-14(3-4-17(16)29-13)23-20(28)25(2)15-5-9-26(10-6-15)18-12-21-7-8-22-18/h3-4,7-8,11-13,15H,5-6,9-10H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyGJZNTLRCXNVWHX-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.33
Rot. Bonds3

About 1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea

1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea (PubChem CID 136537844) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea
PubChem CID136537844
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea
SMILESCC1Oc2ccc(NC(=O)N(C)C3CCN(c4cnccn4)CC3)cc2NC1=O
InChIInChI=1S/C20H24N6O3/c1-13-19(27)24-16-11-14(3-4-17(16)29-13)23-20(28)25(2)15-5-9-26(10-6-15)18-12-21-7-8-22-18/h3-4,7-8,11-13,15H,5-6,9-10H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyGJZNTLRCXNVWHX-UHFFFAOYSA-N
XLogP2.33
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(hydroxymethyl)phenyl]-1-methyl-1-(1-pyrazin-2-ylpiperidin-4-yl)urea
CID 170788464
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-3-carboxamide
CID 17424246
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
1,1,3-trimethyl-3-(1-pyrazin-2-ylpiperidin-4-yl)urea
CID 166603322
1-cyclopropyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 45029596
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]furan-3-carboxamide
CID 51640081
(2R)-2-imidazol-1-yl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 92583155
1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide
CID 25483106
1-[2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 51592789
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]adamantane-1-carboxamide
CID 30035082
3-(cyclopropylamino)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 60867993
3-(4-ethylphenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 84938811

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea (CID 136537844) is 1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea is CC1Oc2ccc(NC(=O)N(C)C3CCN(c4cnccn4)CC3)cc2NC1=O.
What is the InChIKey of 1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea?
The InChIKey is GJZNTLRCXNVWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-13-19(27)24-16-11-14(3-4-17(16)29-13)23-20(28)25(2)15-5-9-26(10-6-15)18-12-21-7-8-22-18/h3-4,7-8,11-13,15H,5-6,9-10H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea?
1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea has a molecular weight of 396.45 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-(1-pyrazin-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 136537844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).