(3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine

C19H23ClN4O2 — CID 155494026

IUPAC(3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESCCOc1ccnc(N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)n1
InChIInChI=1S/C19H23ClN4O2/c1-2-25-18-7-8-21-19(23-18)22-15-9-16-12-26-17(11-24(16)10-15)13-3-5-14(20)6-4-13/h3-8,15-17H,2,9-12H2,1H3,(H,21,22,23)/t15-,16+,17-/m1/s1
InChIKeyRRGLTMCWDHXUBP-IXDOHACOSA-N
MW374.87 g/mol
LogP3.15
Rot. Bonds5

About (3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine

(3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (PubChem CID 155494026) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is (3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.

Molecular Properties

Compound Name(3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
PubChem CID155494026
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name(3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESCCOc1ccnc(N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)n1
InChIInChI=1S/C19H23ClN4O2/c1-2-25-18-7-8-21-19(23-18)22-15-9-16-12-26-17(11-24(16)10-15)13-3-5-14(20)6-4-13/h3-8,15-17H,2,9-12H2,1H3,(H,21,22,23)/t15-,16+,17-/m1/s1
InChIKeyRRGLTMCWDHXUBP-IXDOHACOSA-N
XLogP3.15
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine with MolForge

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Related Compounds

(3R,7S,8aS)-N-(4-ethoxypyrimidin-2-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 154822618
N-cyclopropyl-4-ethoxypyrimidin-2-amine
CID 94830398
N-(azetidin-3-yl)-4-ethoxypyrimidin-2-amine
CID 112638736
N-cycloheptyl-4-ethoxypyrimidin-2-amine
CID 112636626
N-(4-chlorocyclohexyl)-4-ethoxypyrimidin-2-amine
CID 112639257
N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
CID 155492381
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-hydroxycyclohexane-1-carboxamide
CID 155501075
(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride
CID 154919733
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 154822709
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(methanesulfonamido)acetamide
CID 154815764
3-[(4-ethoxypyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 112636158
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(dimethylcarbamoylamino)acetamide
CID 155500489

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The IUPAC name of (3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (CID 155494026) is (3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.
What is the SMILES notation for (3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The canonical SMILES for (3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is CCOc1ccnc(N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)n1.
What is the InChIKey of (3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The InChIKey is RRGLTMCWDHXUBP-IXDOHACOSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-2-25-18-7-8-21-19(23-18)22-15-9-16-12-26-17(11-24(16)10-15)13-3-5-14(20)6-4-13/h3-8,15-17H,2,9-12H2,1H3,(H,21,22,23)/t15-,16+,17-/m1/s1.
What are the key properties of (3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
(3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine has a molecular weight of 374.87 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-3-(4-chlorophenyl)-N-(4-ethoxypyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is sourced from PubChem (CID 155494026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).