(4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C14H18N4O2 — CID 56775164

IUPAC(4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(c3ncccn3)C[C@H]2N1CC1CC1
InChIInChI=1S/C14H18N4O2/c19-13-9-20-12-8-17(14-15-4-1-5-16-14)7-11(12)18(13)6-10-2-3-10/h1,4-5,10-12H,2-3,6-9H2/t11-,12+/m1/s1
InChIKeyKDFJUHFHLGMMER-NEPJUHHUSA-N
MW274.32 g/mol
LogP0.30
Rot. Bonds3

About (4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775164) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775164
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name(4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(c3ncccn3)C[C@H]2N1CC1CC1
InChIInChI=1S/C14H18N4O2/c19-13-9-20-12-8-17(14-15-4-1-5-16-14)7-11(12)18(13)6-10-2-3-10/h1,4-5,10-12H,2-3,6-9H2/t11-,12+/m1/s1
InChIKeyKDFJUHFHLGMMER-NEPJUHHUSA-N
XLogP0.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775166
(4aR,7aS)-6-(cyclopropylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377536
(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377537
(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402663
(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402664
(4aR,7aR)-4-methyl-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508758
(4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508783
(4aR,7aR)-4-(cyclopropylmethyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508851
2-[(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide
CID 97510740
4-[(4aR,7aS)-6-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine
CID 97510758
(4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775161
(4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775183

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775164) is (4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(c3ncccn3)C[C@H]2N1CC1CC1.
What is the InChIKey of (4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is KDFJUHFHLGMMER-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18N4O2/c19-13-9-20-12-8-17(14-15-4-1-5-16-14)7-11(12)18(13)6-10-2-3-10/h1,4-5,10-12H,2-3,6-9H2/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 274.32 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclopropylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).