(3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine

C19H25N5O — CID 155497784

IUPAC(3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESCc1ccc(-c2ccnc(N[C@@H]3C[C@H]4CO[C@H](C)CN4C3)n2)c(C)n1
InChIInChI=1S/C19H25N5O/c1-12-4-5-17(14(3)21-12)18-6-7-20-19(23-18)22-15-8-16-11-25-13(2)9-24(16)10-15/h4-7,13,15-16H,8-11H2,1-3H3,(H,20,22,23)/t13-,15-,16+/m1/s1
InChIKeyYRAQFYRIQCONFV-BMFZPTHFSA-N
MW339.44 g/mol
LogP2.43
Rot. Bonds3

About (3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine

(3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (PubChem CID 155497784) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is (3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.

Molecular Properties

Compound Name(3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
PubChem CID155497784
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name(3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESCc1ccc(-c2ccnc(N[C@@H]3C[C@H]4CO[C@H](C)CN4C3)n2)c(C)n1
InChIInChI=1S/C19H25N5O/c1-12-4-5-17(14(3)21-12)18-6-7-20-19(23-18)22-15-8-16-11-25-13(2)9-24(16)10-15/h4-7,13,15-16H,8-11H2,1-3H3,(H,20,22,23)/t13-,15-,16+/m1/s1
InChIKeyYRAQFYRIQCONFV-BMFZPTHFSA-N
XLogP2.43
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The IUPAC name of (3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (CID 155497784) is (3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.
What is the SMILES notation for (3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The canonical SMILES for (3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is Cc1ccc(-c2ccnc(N[C@@H]3C[C@H]4CO[C@H](C)CN4C3)n2)c(C)n1.
What is the InChIKey of (3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The InChIKey is YRAQFYRIQCONFV-BMFZPTHFSA-N. The full InChI is InChI=1S/C19H25N5O/c1-12-4-5-17(14(3)21-12)18-6-7-20-19(23-18)22-15-8-16-11-25-13(2)9-24(16)10-15/h4-7,13,15-16H,8-11H2,1-3H3,(H,20,22,23)/t13-,15-,16+/m1/s1.
What are the key properties of (3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
(3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine has a molecular weight of 339.44 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,8aS)-N-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is sourced from PubChem (CID 155497784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).