(6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine

C22H25FN8O3 — CID 121404814

IUPAC(6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESCc1cc(N2CCN(c3ncc(CN[C@@H]4COc5nc([N+](=O)[O-])cn5C4)cn3)CC2)ccc1F
InChIInChI=1S/C22H25FN8O3/c1-15-8-18(2-3-19(15)23)28-4-6-29(7-5-28)21-25-10-16(11-26-21)9-24-17-12-30-13-20(31(32)33)27-22(30)34-14-17/h2-3,8,10-11,13,17,24H,4-7,9,12,14H2,1H3/t17-/m0/s1
InChIKeyAZHAXAQXDZFGIG-KRWDZBQOSA-N
MW468.49 g/mol
LogP1.91
Rot. Bonds6

About (6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine

(6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 121404814) has the molecular formula C22H25FN8O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is (6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID121404814
Molecular FormulaC22H25FN8O3
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name(6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESCc1cc(N2CCN(c3ncc(CN[C@@H]4COc5nc([N+](=O)[O-])cn5C4)cn3)CC2)ccc1F
InChIInChI=1S/C22H25FN8O3/c1-15-8-18(2-3-19(15)23)28-4-6-29(7-5-28)21-25-10-16(11-26-21)9-24-17-12-30-13-20(31(32)33)27-22(30)34-14-17/h2-3,8,10-11,13,17,24H,4-7,9,12,14H2,1H3/t17-/m0/s1
InChIKeyAZHAXAQXDZFGIG-KRWDZBQOSA-N
XLogP1.91
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 121404814) is (6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for (6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is Cc1cc(N2CCN(c3ncc(CN[C@@H]4COc5nc([N+](=O)[O-])cn5C4)cn3)CC2)ccc1F.
What is the InChIKey of (6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is AZHAXAQXDZFGIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25FN8O3/c1-15-8-18(2-3-19(15)23)28-4-6-29(7-5-28)21-25-10-16(11-26-21)9-24-17-12-30-13-20(31(32)33)27-22(30)34-14-17/h2-3,8,10-11,13,17,24H,4-7,9,12,14H2,1H3/t17-/m0/s1.
What are the key properties of (6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 468.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[[2-[4-(4-fluoro-3-methylphenyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 121404814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).