6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine

C22H28N4O3 — CID 112880634

IUPAC6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine
SMILESc1ccc(-c2nc(NCC3CCCO3)cc(N3CCC4(CC3)OCCO4)n2)cc1
InChIInChI=1S/C22H28N4O3/c1-2-5-17(6-3-1)21-24-19(23-16-18-7-4-12-27-18)15-20(25-21)26-10-8-22(9-11-26)28-13-14-29-22/h1-3,5-6,15,18H,4,7-14,16H2,(H,23,24,25)
InChIKeyYZHGPQBBQVVGFA-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.08
Rot. Bonds5

About 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine

6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine (PubChem CID 112880634) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine
PubChem CID112880634
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine
SMILESc1ccc(-c2nc(NCC3CCCO3)cc(N3CCC4(CC3)OCCO4)n2)cc1
InChIInChI=1S/C22H28N4O3/c1-2-5-17(6-3-1)21-24-19(23-16-18-7-4-12-27-18)15-20(25-21)26-10-8-22(9-11-26)28-13-14-29-22/h1-3,5-6,15,18H,4,7-14,16H2,(H,23,24,25)
InChIKeyYZHGPQBBQVVGFA-UHFFFAOYSA-N
XLogP3.08
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-methylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine
CID 112880607
4-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112880609
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenyl-N-prop-2-enylpyrimidin-4-amine
CID 112879626
6-hydrazinyl-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine
CID 115916260
4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880638
6-N-[(2-methylphenyl)methyl]-4-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880613
6-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880618
2-morpholin-4-yl-N-(oxolan-2-ylmethyl)-6-phenylpyrimidin-4-amine
CID 112935476
4-N-ethyl-6-N-(oxolan-2-ylmethyl)-4-N,2-diphenylpyrimidine-4,6-diamine
CID 112880661
N-cyclopropyl-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112879434
(4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112853533
N-cycloheptyl-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880530

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine?
The IUPAC name of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine (CID 112880634) is 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine?
The canonical SMILES for 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine is c1ccc(-c2nc(NCC3CCCO3)cc(N3CCC4(CC3)OCCO4)n2)cc1.
What is the InChIKey of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine?
The InChIKey is YZHGPQBBQVVGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-2-5-17(6-3-1)21-24-19(23-16-18-7-4-12-27-18)15-20(25-21)26-10-8-22(9-11-26)28-13-14-29-22/h1-3,5-6,15,18H,4,7-14,16H2,(H,23,24,25).
What are the key properties of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine?
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine has a molecular weight of 396.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 112880634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).