2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one

C18H25ClN4O4 — CID 86651591

IUPAC2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC(C)(CN1C(=O)C2COCCN2c2nc(Cl)ncc21)OC1CCCCO1
InChIInChI=1S/C18H25ClN4O4/c1-18(2,27-14-5-3-4-7-26-14)11-23-12-9-20-17(19)21-15(12)22-6-8-25-10-13(22)16(23)24/h9,13-14H,3-8,10-11H2,1-2H3
InChIKeyVYHGRDMQTNXNDL-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.00
Rot. Bonds4

About 2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one

2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one (PubChem CID 86651591) has the molecular formula C18H25ClN4O4 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one.

Molecular Properties

Compound Name2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
PubChem CID86651591
Molecular FormulaC18H25ClN4O4
Molecular Weight396.88 g/mol
Exact Mass396.16
IUPAC Name2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC(C)(CN1C(=O)C2COCCN2c2nc(Cl)ncc21)OC1CCCCO1
InChIInChI=1S/C18H25ClN4O4/c1-18(2,27-14-5-3-4-7-26-14)11-23-12-9-20-17(19)21-15(12)22-6-8-25-10-13(22)16(23)24/h9,13-14H,3-8,10-11H2,1-2H3
InChIKeyVYHGRDMQTNXNDL-UHFFFAOYSA-N
XLogP2.00
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-benzyl-2-chloro-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 86670114
2-chloro-5-propan-2-yl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 86651570
(9R)-2-chloro-5-(cyclopropylmethyl)-9-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 87332085
(6aS)-2-chloro-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 91827947
tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate
CID 88870035
2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol
CID 88868223
4-(2-chloro-5-methylpyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 79072587
(7R)-2-chloro-7-ethyl-5-methyl-8-[(3R)-oxolan-3-yl]-7H-pteridin-6-one
CID 71603101
2-chloro-7-methyl-9-[(3R)-oxan-3-yl]-8H-purine
CID 135151358
[1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid
CID 88868227
2-chloro-4-[(2R)-3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine
CID 58467963
2-chloro-5-methyl-9-(2-oxocyclopentyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
CID 86617565

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The IUPAC name of 2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one (CID 86651591) is 2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one.
What is the SMILES notation for 2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The canonical SMILES for 2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one is CC(C)(CN1C(=O)C2COCCN2c2nc(Cl)ncc21)OC1CCCCO1.
What is the InChIKey of 2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The InChIKey is VYHGRDMQTNXNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O4/c1-18(2,27-14-5-3-4-7-26-14)11-23-12-9-20-17(19)21-15(12)22-6-8-25-10-13(22)16(23)24/h9,13-14H,3-8,10-11H2,1-2H3.
What are the key properties of 2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one has a molecular weight of 396.88 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one is sourced from PubChem (CID 86651591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).