[(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone

C17H17N5O2 — CID 139351367

IUPAC[(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone
SMILESC[C@H]1COc2cc(C(=O)N3CC=C(c4cncnc4)C3)cnc2N1
InChIInChI=1S/C17H17N5O2/c1-11-9-24-15-4-13(7-20-16(15)21-11)17(23)22-3-2-12(8-22)14-5-18-10-19-6-14/h2,4-7,10-11H,3,8-9H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyRMRQACMSXHVZJG-NSHDSACASA-N
MW323.36 g/mol
LogP1.60
Rot. Bonds2

About [(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone

[(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone (PubChem CID 139351367) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is [(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone
PubChem CID139351367
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name[(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone
SMILESC[C@H]1COc2cc(C(=O)N3CC=C(c4cncnc4)C3)cnc2N1
InChIInChI=1S/C17H17N5O2/c1-11-9-24-15-4-13(7-20-16(15)21-11)17(23)22-3-2-12(8-22)14-5-18-10-19-6-14/h2,4-7,10-11H,3,8-9H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyRMRQACMSXHVZJG-NSHDSACASA-N
XLogP1.60
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone?
The IUPAC name of [(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone (CID 139351367) is [(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone.
What is the SMILES notation for [(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone?
The canonical SMILES for [(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone is C[C@H]1COc2cc(C(=O)N3CC=C(c4cncnc4)C3)cnc2N1.
What is the InChIKey of [(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone?
The InChIKey is RMRQACMSXHVZJG-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N5O2/c1-11-9-24-15-4-13(7-20-16(15)21-11)17(23)22-3-2-12(8-22)14-5-18-10-19-6-14/h2,4-7,10-11H,3,8-9H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone?
[(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone has a molecular weight of 323.36 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyrimidin-5-yl-2,5-dihydropyrrol-1-yl)methanone is sourced from PubChem (CID 139351367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).