3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione

C17H16BrN7O4 — CID 162510490

IUPAC3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione
SMILESCN1C(=O)COc2ncn(Cc3nnn(C[C@H](O)c4ccc(Br)cc4)n3)c(=O)c21
InChIInChI=1S/C17H16BrN7O4/c1-23-14(27)8-29-16-15(23)17(28)24(9-19-16)7-13-20-22-25(21-13)6-12(26)10-2-4-11(18)5-3-10/h2-5,9,12,26H,6-8H2,1H3/t12-/m0/s1
InChIKeyUWPNLHOSHGRPBV-LBPRGKRZSA-N
MW462.26 g/mol
LogP0.13
Rot. Bonds5

About 3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione

3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione (PubChem CID 162510490) has the molecular formula C17H16BrN7O4 and a molecular weight of 462.26 g/mol. Its IUPAC name is 3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione.

Molecular Properties

Compound Name3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione
PubChem CID162510490
Molecular FormulaC17H16BrN7O4
Molecular Weight462.26 g/mol
Exact Mass461.04
IUPAC Name3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione
SMILESCN1C(=O)COc2ncn(Cc3nnn(C[C@H](O)c4ccc(Br)cc4)n3)c(=O)c21
InChIInChI=1S/C17H16BrN7O4/c1-23-14(27)8-29-16-15(23)17(28)24(9-19-16)7-13-20-22-25(21-13)6-12(26)10-2-4-11(18)5-3-10/h2-5,9,12,26H,6-8H2,1H3/t12-/m0/s1
InChIKeyUWPNLHOSHGRPBV-LBPRGKRZSA-N
XLogP0.13
TPSA128.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione?
The IUPAC name of 3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione (CID 162510490) is 3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione.
What is the SMILES notation for 3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione?
The canonical SMILES for 3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione is CN1C(=O)COc2ncn(Cc3nnn(C[C@H](O)c4ccc(Br)cc4)n3)c(=O)c21.
What is the InChIKey of 3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione?
The InChIKey is UWPNLHOSHGRPBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16BrN7O4/c1-23-14(27)8-29-16-15(23)17(28)24(9-19-16)7-13-20-22-25(21-13)6-12(26)10-2-4-11(18)5-3-10/h2-5,9,12,26H,6-8H2,1H3/t12-/m0/s1.
What are the key properties of 3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione?
3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione has a molecular weight of 462.26 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione is sourced from PubChem (CID 162510490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).