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

C24H29F3N4O3 — CID 145089238

IUPAC2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine
SMILESC1CC1.CN1C(=O)C2CCOCC2(C)N=C1N.Fc1ccc(Oc2ccnc(C(F)F)c2)cc1
InChIInChI=1S/C12H8F3NO.C9H15N3O2.C3H6/c13-8-1-3-9(4-2-8)17-10-5-6-16-11(7-10)12(14)15;1-9-5-14-4-3-6(9)7(13)12(2)8(10)11-9;1-2-3-1/h1-7,12H;6H,3-5H2,1-2H3,(H2,10,11);1-3H2
InChIKeyMMFULWPYULRIGZ-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.69
Rot. Bonds3

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

2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine (PubChem CID 145089238) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine.

Molecular Properties

Compound Name2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine
PubChem CID145089238
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Name2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine
SMILESC1CC1.CN1C(=O)C2CCOCC2(C)N=C1N.Fc1ccc(Oc2ccnc(C(F)F)c2)cc1
InChIInChI=1S/C12H8F3NO.C9H15N3O2.C3H6/c13-8-1-3-9(4-2-8)17-10-5-6-16-11(7-10)12(14)15;1-9-5-14-4-3-6(9)7(13)12(2)8(10)11-9;1-2-3-1/h1-7,12H;6H,3-5H2,1-2H3,(H2,10,11);1-3H2
InChIKeyMMFULWPYULRIGZ-UHFFFAOYSA-N
XLogP4.69
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
2,8a-diamino-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;2-(4-fluorophenoxy)-3-methylpyrazine
CID 145089253
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
(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-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-[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-(5-fluoropyrimidin-4-yl)oxyphenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 145089241
2-amino-8a-[2-fluoro-5-(2-methoxyethoxy)phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 145089207
2-[3-[5-[[2-(difluoromethyl)-4-pyridinyl]oxy]-2-fluorophenyl]-4-formyloxan-3-yl]-1,1-dimethylguanidine
CID 145089139
(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
2-amino-5-[2-(difluoromethyl)-4-pyridinyl]-5-[4-fluoro-3-(1H-pyrazol-5-yl)phenyl]-3-methylimidazol-4-one
CID 146622439
2-amino-5-[3-chloro-5-(1H-pyrazol-5-yl)phenyl]-5-[2-(difluoromethyl)-4-pyridinyl]-3-methylimidazol-4-one
CID 146625308

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine?
The IUPAC name of 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) is 2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine.
What is the SMILES notation for 2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine?
The canonical SMILES for 2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine is C1CC1.CN1C(=O)C2CCOCC2(C)N=C1N.Fc1ccc(Oc2ccnc(C(F)F)c2)cc1.
What is the InChIKey of 2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine?
The InChIKey is MMFULWPYULRIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO.C9H15N3O2.C3H6/c13-8-1-3-9(4-2-8)17-10-5-6-16-11(7-10)12(14)15;1-9-5-14-4-3-6(9)7(13)12(2)8(10)11-9;1-2-3-1/h1-7,12H;6H,3-5H2,1-2H3,(H2,10,11);1-3H2.
What are the key properties of 2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine?
2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine has a molecular weight of 478.52 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,8a-dimethyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one;cyclopropane;2-(difluoromethyl)-4-(4-fluorophenoxy)pyridine is sourced from PubChem (CID 145089238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).