(4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine

C20H21F3N4O3 — CID 145089175

IUPAC(4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine
SMILESCN1C(=O)[C@@H]2CCOCC2(C)N=C1N.Fc1ccc(Oc2cc(F)cnc2F)cc1
InChIInChI=1S/C11H6F3NO.C9H15N3O2/c12-7-1-3-9(4-2-7)16-10-5-8(13)6-15-11(10)14;1-9-5-14-4-3-6(9)7(13)12(2)8(10)11-9/h1-6H;6H,3-5H2,1-2H3,(H2,10,11)/t;6-,9?/m.0/s1
InChIKeyBEWZHVXMSOYZRD-ZLFZKUTKSA-N
MW422.41 g/mol
LogP2.86
Rot. Bonds2

About (4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine

(4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine (PubChem CID 145089175) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is (4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine.

Molecular Properties

Compound Name(4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine
PubChem CID145089175
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name(4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine
SMILESCN1C(=O)[C@@H]2CCOCC2(C)N=C1N.Fc1ccc(Oc2cc(F)cnc2F)cc1
InChIInChI=1S/C11H6F3NO.C9H15N3O2/c12-7-1-3-9(4-2-7)16-10-5-8(13)6-15-11(10)14;1-9-5-14-4-3-6(9)7(13)12(2)8(10)11-9/h1-6H;6H,3-5H2,1-2H3,(H2,10,11)/t;6-,9?/m.0/s1
InChIKeyBEWZHVXMSOYZRD-ZLFZKUTKSA-N
XLogP2.86
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine
CID 145089238
2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine
CID 145089253
2,5-difluoro-3-(4-fluorophenoxy)pyridine
CID 145089176
2-amino-8a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 145089241
(4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 155001024
2-amino-8a-(2-fluoro-5-pyrazin-2-yloxyphenyl)-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane
CID 145089203
2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 145089207
(4aR,8aS)-2-amino-8a-[2-fluoro-5-[(4-methoxy-2-pyridinyl)oxy]phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 155001039
2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile
CID 145089223
2-amino-8a-[2-fluoro-5-[[2-(1,2,4-triazol-1-yl)-4-pyridinyl]oxy]phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane
CID 145089182
(8aS)-2-amino-8a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-3,4a-dimethyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-one
CID 145089153
(4aS,10R)-2'-amino-8-(2-fluoro-3-pyridinyl)-3',10a-dimethylspiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
CID 56948571

Frequently Asked Questions

What is the IUPAC name of (4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine?
The IUPAC name of (4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine (CID 145089175) is (4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine.
What is the SMILES notation for (4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine?
The canonical SMILES for (4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine is CN1C(=O)[C@@H]2CCOCC2(C)N=C1N.Fc1ccc(Oc2cc(F)cnc2F)cc1.
What is the InChIKey of (4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine?
The InChIKey is BEWZHVXMSOYZRD-ZLFZKUTKSA-N. The full InChI is InChI=1S/C11H6F3NO.C9H15N3O2/c12-7-1-3-9(4-2-7)16-10-5-8(13)6-15-11(10)14;1-9-5-14-4-3-6(9)7(13)12(2)8(10)11-9/h1-6H;6H,3-5H2,1-2H3,(H2,10,11)/t;6-,9?/m.0/s1.
What are the key properties of (4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine?
(4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine has a molecular weight of 422.41 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2,5-difluoro-3-(4-fluorophenoxy)pyridine is sourced from PubChem (CID 145089175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).