1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone

C16H25N5O3 — CID 124800196

IUPAC1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
SMILESCC(=O)N1CCOC[C@@]2(CC[C@@H](CNCc3cnc(N)nc3)O2)C1
InChIInChI=1S/C16H25N5O3/c1-12(22)21-4-5-23-11-16(10-21)3-2-14(24-16)9-18-6-13-7-19-15(17)20-8-13/h7-8,14,18H,2-6,9-11H2,1H3,(H2,17,19,20)/t14-,16+/m0/s1
InChIKeyLPRHPIXQZCMEFL-GOEBONIOSA-N
MW335.41 g/mol
LogP-0.06
Rot. Bonds4

About 1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone

1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone (PubChem CID 124800196) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
PubChem CID124800196
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
SMILESCC(=O)N1CCOC[C@@]2(CC[C@@H](CNCc3cnc(N)nc3)O2)C1
InChIInChI=1S/C16H25N5O3/c1-12(22)21-4-5-23-11-16(10-21)3-2-14(24-16)9-18-6-13-7-19-15(17)20-8-13/h7-8,14,18H,2-6,9-11H2,1H3,(H2,17,19,20)/t14-,16+/m0/s1
InChIKeyLPRHPIXQZCMEFL-GOEBONIOSA-N
XLogP-0.06
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-{[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide
CID 72937737
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
N-[[(3S,5S)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503244
N-[[(3R,5S)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503245
N-[[(3S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503246
N-[[(3R,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503247
N-(1,7-Dioxa-10-Azaspiro[4.6]Undecan-3-Ylmethyl)-5-Fluoropyrimidin-2-Amine
CID 131638130
1-[(2R,5S)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155832915
6-N-[(7-ethyl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 131652715
2-[[[6-(Dimethylamino)pyrimidin-4-yl]amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 131656271
6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 131656673

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
The IUPAC name of 1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone (CID 124800196) is 1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone.
What is the SMILES notation for 1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
The canonical SMILES for 1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone is CC(=O)N1CCOC[C@@]2(CC[C@@H](CNCc3cnc(N)nc3)O2)C1.
What is the InChIKey of 1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
The InChIKey is LPRHPIXQZCMEFL-GOEBONIOSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-12(22)21-4-5-23-11-16(10-21)3-2-14(24-16)9-18-6-13-7-19-15(17)20-8-13/h7-8,14,18H,2-6,9-11H2,1H3,(H2,17,19,20)/t14-,16+/m0/s1.
What are the key properties of 1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone has a molecular weight of 335.41 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2-[[(2-aminopyrimidin-5-yl)methylamino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone is sourced from PubChem (CID 124800196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).