(4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine

C19H30N4O2 — CID 97387597

IUPAC(4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
SMILESCN(Cc1cncnc1)[C@@H]1CN(C2CCOCC2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C19H30N4O2/c1-22(11-15-9-20-14-21-10-15)18-13-23(17-4-7-24-8-5-17)12-16-3-2-6-25-19(16)18/h9-10,14,16-19H,2-8,11-13H2,1H3/t16-,18+,19-/m0/s1
InChIKeyWLNYASWENXNMJL-UHOSZYNNSA-N
MW346.48 g/mol
LogP1.57
Rot. Bonds4

About (4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine

(4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine (PubChem CID 97387597) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine.

Molecular Properties

Compound Name(4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
PubChem CID97387597
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
SMILESCN(Cc1cncnc1)[C@@H]1CN(C2CCOCC2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C19H30N4O2/c1-22(11-15-9-20-14-21-10-15)18-13-23(17-4-7-24-8-5-17)12-16-3-2-6-25-19(16)18/h9-10,14,16-19H,2-8,11-13H2,1H3/t16-,18+,19-/m0/s1
InChIKeyWLNYASWENXNMJL-UHOSZYNNSA-N
XLogP1.57
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine with MolForge

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Related Compounds

5-[[4-(2-Methoxyethyl)piperazin-1-yl]methyl]-2-(2-methyloxan-2-yl)pyrimidine
CID 110118038
5-{[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]methyl}-N,N-dimethylpyrimidin-2-amine
CID 72871291
2-[4-[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]piperazin-1-yl]pyrimidine
CID 96390110
2-(5-Fluoropyrimidin-2-yl)-7-(methoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 20654291
(7R)-2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 59912614
(7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 71194976
2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363514
2-[[(4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363515
2-[[(4aS,8aS)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363516
2-[[(4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363517
(4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97364490
(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97364493

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine?
The IUPAC name of (4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine (CID 97387597) is (4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine.
What is the SMILES notation for (4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine?
The canonical SMILES for (4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine is CN(Cc1cncnc1)[C@@H]1CN(C2CCOCC2)C[C@@H]2CCCO[C@@H]21.
What is the InChIKey of (4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine?
The InChIKey is WLNYASWENXNMJL-UHOSZYNNSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-22(11-15-9-20-14-21-10-15)18-13-23(17-4-7-24-8-5-17)12-16-3-2-6-25-19(16)18/h9-10,14,16-19H,2-8,11-13H2,1H3/t16-,18+,19-/m0/s1.
What are the key properties of (4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine?
(4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine has a molecular weight of 346.48 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-N-methyl-6-(oxan-4-yl)-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine is sourced from PubChem (CID 97387597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).