(4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one

C18H22FN3O3 — CID 155001024

IUPAC(4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
SMILESCN1C(=O)[C@@H]2CCOCC2(c2cc(OCC3CC3)ccc2F)N=C1N
InChIInChI=1S/C18H22FN3O3/c1-22-16(23)13-6-7-24-10-18(13,21-17(22)20)14-8-12(4-5-15(14)19)25-9-11-2-3-11/h4-5,8,11,13H,2-3,6-7,9-10H2,1H3,(H2,20,21)/t13-,18?/m0/s1
InChIKeyBMOQAXVOVWGXHF-FVRDMJKUSA-N
MW347.39 g/mol
LogP1.63
Rot. Bonds4

About (4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one

(4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one (PubChem CID 155001024) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is (4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name(4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
PubChem CID155001024
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name(4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
SMILESCN1C(=O)[C@@H]2CCOCC2(c2cc(OCC3CC3)ccc2F)N=C1N
InChIInChI=1S/C18H22FN3O3/c1-22-16(23)13-6-7-24-10-18(13,21-17(22)20)14-8-12(4-5-15(14)19)25-9-11-2-3-11/h4-5,8,11,13H,2-3,6-7,9-10H2,1H3,(H2,20,21)/t13-,18?/m0/s1
InChIKeyBMOQAXVOVWGXHF-FVRDMJKUSA-N
XLogP1.63
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The IUPAC name of (4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one (CID 155001024) is (4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one.
What is the SMILES notation for (4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The canonical SMILES for (4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one is CN1C(=O)[C@@H]2CCOCC2(c2cc(OCC3CC3)ccc2F)N=C1N.
What is the InChIKey of (4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The InChIKey is BMOQAXVOVWGXHF-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-22-16(23)13-6-7-24-10-18(13,21-17(22)20)14-8-12(4-5-15(14)19)25-9-11-2-3-11/h4-5,8,11,13H,2-3,6-7,9-10H2,1H3,(H2,20,21)/t13-,18?/m0/s1.
What are the key properties of (4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
(4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one has a molecular weight of 347.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2-amino-8a-[5-(cyclopropylmethoxy)-2-fluorophenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155001024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).