1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one

C19H30N4O2 — CID 131682115

IUPAC1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCC(C)N(C)[C@@H]1CN(C(=O)CCc2cncnc2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C19H30N4O2/c1-14(2)22(3)17-12-23(11-16-5-4-8-25-19(16)17)18(24)7-6-15-9-20-13-21-10-15/h9-10,13-14,16-17,19H,4-8,11-12H2,1-3H3/t16-,17+,19-/m0/s1
InChIKeyIFCSRFBLWYJKLN-SCTDSRPQSA-N
MW346.48 g/mol
LogP1.76
Rot. Bonds5

About 1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one

1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one (PubChem CID 131682115) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one
PubChem CID131682115
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESCC(C)N(C)[C@@H]1CN(C(=O)CCc2cncnc2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C19H30N4O2/c1-14(2)22(3)17-12-23(11-16-5-4-8-25-19(16)17)18(24)7-6-15-9-20-13-21-10-15/h9-10,13-14,16-17,19H,4-8,11-12H2,1-3H3/t16-,17+,19-/m0/s1
InChIKeyIFCSRFBLWYJKLN-SCTDSRPQSA-N
XLogP1.76
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one with MolForge

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Related Compounds

1-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
CID 98810866
1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-pyrimidin-5-ylpropan-1-one;2,2,2-trifluoroacetic acid
CID 155869674
[(1R,5S,6S)-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 97404477
[2-[(2S)-2-(2-methoxypyrimidin-5-yl)propyl]morpholin-4-yl]-(5-propan-2-ylpyrimidin-2-yl)methanone
CID 130220503
8-(Oxan-4-yl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 175812276
(4aS*,8aR*)-1-(3-methoxypropyl)-6-(5-propylpyrimidin-4-yl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56883947
9-(2-Methyl-5-propylpyrimidin-4-yl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70757572
9-(2-methyl-5-propylpyrimidin-4-yl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97139211
9-(2-methyl-5-propylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97139212
1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
CID 97364516
(4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97364613
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one?
The IUPAC name of 1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one (CID 131682115) is 1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for 1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for 1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one is CC(C)N(C)[C@@H]1CN(C(=O)CCc2cncnc2)C[C@@H]2CCCO[C@@H]21.
What is the InChIKey of 1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one?
The InChIKey is IFCSRFBLWYJKLN-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14(2)22(3)17-12-23(11-16-5-4-8-25-19(16)17)18(24)7-6-15-9-20-13-21-10-15/h9-10,13-14,16-17,19H,4-8,11-12H2,1-3H3/t16-,17+,19-/m0/s1.
What are the key properties of 1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one?
1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one has a molecular weight of 346.48 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-3-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 131682115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).