N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide

C17H25N5O3 — CID 125238054

IUPACN-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1C[C@H](N(C)Cc2cncnc2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C17H25N5O3/c1-12(23)20-8-16(24)22-10-15(17-14(22)4-3-5-25-17)21(2)9-13-6-18-11-19-7-13/h6-7,11,14-15,17H,3-5,8-10H2,1-2H3,(H,20,23)/t14-,15-,17+/m0/s1
InChIKeyAHYPYHHEEBCYKL-YQQAZPJKSA-N
MW347.42 g/mol
LogP-0.20
Rot. Bonds5

About N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide

N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide (PubChem CID 125238054) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide
PubChem CID125238054
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC NameN-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1C[C@H](N(C)Cc2cncnc2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C17H25N5O3/c1-12(23)20-8-16(24)22-10-15(17-14(22)4-3-5-25-17)21(2)9-13-6-18-11-19-7-13/h6-7,11,14-15,17H,3-5,8-10H2,1-2H3,(H,20,23)/t14-,15-,17+/m0/s1
InChIKeyAHYPYHHEEBCYKL-YQQAZPJKSA-N
XLogP-0.20
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide with MolForge

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Related Compounds

N-{[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide
CID 72937737
2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
CID 97387201
1-[(3S,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
CID 97387616
(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
[(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone
CID 97460526
(3S,3aS,7aR)-1-(cyclopropylmethyl)-N-methyl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97461402
(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461421
(3aR,5R,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461708
(4aR,7aR)-4-methyl-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508758
1,1-Dimethyl-3-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]urea
CID 118739194
2-methyl-N-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide
CID 118739200
2-[[(3aS,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
CID 127021116

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide (CID 125238054) is N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1C[C@H](N(C)Cc2cncnc2)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide?
The InChIKey is AHYPYHHEEBCYKL-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-12(23)20-8-16(24)22-10-15(17-14(22)4-3-5-25-17)21(2)9-13-6-18-11-19-7-13/h6-7,11,14-15,17H,3-5,8-10H2,1-2H3,(H,20,23)/t14-,15-,17+/m0/s1.
What are the key properties of N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide?
N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide has a molecular weight of 347.42 g/mol, XLogP of -0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,3aR,7aS)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 125238054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).