(7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione

C18H18ClN7O4 — CID 162510457

IUPAC(7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione
SMILESC[C@H]1Oc2ncn(Cc3nnn(C[C@H](O)c4ccc(Cl)cc4)n3)c(=O)c2N(C)C1=O
InChIInChI=1S/C18H18ClN7O4/c1-10-17(28)24(2)15-16(30-10)20-9-25(18(15)29)8-14-21-23-26(22-14)7-13(27)11-3-5-12(19)6-4-11/h3-6,9-10,13,27H,7-8H2,1-2H3/t10-,13+/m1/s1
InChIKeyFEKXOWRJMPFVQJ-MFKMUULPSA-N
MW431.84 g/mol
LogP0.41
Rot. Bonds5

About (7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione

(7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione (PubChem CID 162510457) has the molecular formula C18H18ClN7O4 and a molecular weight of 431.84 g/mol. Its IUPAC name is (7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione.

Molecular Properties

Compound Name(7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione
PubChem CID162510457
Molecular FormulaC18H18ClN7O4
Molecular Weight431.84 g/mol
Exact Mass431.11
IUPAC Name(7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione
SMILESC[C@H]1Oc2ncn(Cc3nnn(C[C@H](O)c4ccc(Cl)cc4)n3)c(=O)c2N(C)C1=O
InChIInChI=1S/C18H18ClN7O4/c1-10-17(28)24(2)15-16(30-10)20-9-25(18(15)29)8-14-21-23-26(22-14)7-13(27)11-3-5-12(19)6-4-11/h3-6,9-10,13,27H,7-8H2,1-2H3/t10-,13+/m1/s1
InChIKeyFEKXOWRJMPFVQJ-MFKMUULPSA-N
XLogP0.41
TPSA128.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione with MolForge

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Related Compounds

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
3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione
CID 162510489
1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426002
ethyl 1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidine-5-carboxylate
CID 162426050
3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 171665294
3-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164735257
1-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426008
1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-N,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 163451224
1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426029
3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164735254
1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
CID 163595091
3-[[2-[(2R)-2-(2-ethynyl-1-benzofuran-6-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164954132

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione?
The IUPAC name of (7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione (CID 162510457) is (7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione.
What is the SMILES notation for (7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione?
The canonical SMILES for (7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione is C[C@H]1Oc2ncn(Cc3nnn(C[C@H](O)c4ccc(Cl)cc4)n3)c(=O)c2N(C)C1=O.
What is the InChIKey of (7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione?
The InChIKey is FEKXOWRJMPFVQJ-MFKMUULPSA-N. The full InChI is InChI=1S/C18H18ClN7O4/c1-10-17(28)24(2)15-16(30-10)20-9-25(18(15)29)8-14-21-23-26(22-14)7-13(27)11-3-5-12(19)6-4-11/h3-6,9-10,13,27H,7-8H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of (7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione?
(7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione has a molecular weight of 431.84 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione is sourced from PubChem (CID 162510457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).