N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine

C22H31N5O2 — CID 112936186

IUPACN-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2ccccc2)cc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C22H31N5O2/c1-26(2)12-6-11-23-21-24-19(18-7-4-3-5-8-18)17-20(25-21)27-13-9-22(10-14-27)28-15-16-29-22/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,23,24,25)
InChIKeyDGUDYCDCXVKBEU-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.85
Rot. Bonds7

About N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 112936186) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID112936186
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2ccccc2)cc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C22H31N5O2/c1-26(2)12-6-11-23-21-24-19(18-7-4-3-5-8-18)17-20(25-21)27-13-9-22(10-14-27)28-15-16-29-22/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,23,24,25)
InChIKeyDGUDYCDCXVKBEU-UHFFFAOYSA-N
XLogP2.85
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenyl-N-propylpyrimidin-2-amine
CID 112932556
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenyl-N-prop-2-enylpyrimidin-2-amine
CID 112933440
N-butyl-4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112933620
4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine
CID 112933669
8-(4-morpholin-4-yl-6-phenylpyrimidin-2-yl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 112935398
4-N-cyclopropyl-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112932935
N',N'-dimethyl-N-[4-(3-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]ethane-1,2-diamine
CID 112935945
4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-6-phenylpyrimidin-2-amine
CID 112935363
8-[2-(4-methylpiperidin-1-yl)-6-phenylpyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 112934777
2-N-[3-(dimethylamino)propyl]-4-N,4-N-diethyl-6-phenylpyrimidine-2,4-diamine
CID 112936187
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenyl-N-prop-2-enylpyrimidin-4-amine
CID 112933291
2-N-[3-(dimethylamino)propyl]-4-N-[[(2R)-oxolan-2-yl]methyl]-6-phenylpyrimidine-2,4-diamine
CID 124749031

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 112936186) is N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(-c2ccccc2)cc(N2CCC3(CC2)OCCO3)n1.
What is the InChIKey of N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is DGUDYCDCXVKBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-26(2)12-6-11-23-21-24-19(18-7-4-3-5-8-18)17-20(25-21)27-13-9-22(10-14-27)28-15-16-29-22/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,23,24,25).
What are the key properties of N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 397.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 112936186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).