2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one

C17H20N4O3 — CID 122143448

IUPAC2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(C(C)Nc3nccc(OC)n3)ccc2NC1=O
InChIInChI=1S/C17H20N4O3/c1-4-13-16(22)20-12-6-5-11(9-14(12)24-13)10(2)19-17-18-8-7-15(21-17)23-3/h5-10,13H,4H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyRSKNJGABSHSNPN-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.77
Rot. Bonds5

About 2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one

2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 122143448) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID122143448
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(C(C)Nc3nccc(OC)n3)ccc2NC1=O
InChIInChI=1S/C17H20N4O3/c1-4-13-16(22)20-12-6-5-11(9-14(12)24-13)10(2)19-17-18-8-7-15(21-17)23-3/h5-10,13H,4H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyRSKNJGABSHSNPN-UHFFFAOYSA-N
XLogP2.77
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

Lexibulin
CID 11351021
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647874
(2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647875
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-propyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647877
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-ethyl-4-(3-methoxypropyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647883
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-diethyl-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647884
(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one
CID 137347775
N-cyclopropyl-3-oxo-N-(4-(pyrimidin-4-ylcarbamoyl)benzyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxamide
CID 146676966
1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea
CID 11223897
1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea
CID 11418740
2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 16739933
N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide
CID 16739952

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 122143448) is 2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one is CCC1Oc2cc(C(C)Nc3nccc(OC)n3)ccc2NC1=O.
What is the InChIKey of 2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RSKNJGABSHSNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-13-16(22)20-12-6-5-11(9-14(12)24-13)10(2)19-17-18-8-7-15(21-17)23-3/h5-10,13H,4H2,1-3H3,(H,20,22)(H,18,19,21).
What are the key properties of 2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 328.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 122143448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).