2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine

C21H28N4O3 — CID 112922997

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
SMILESCc1cc(Nc2ccc(OC(C)C)cc2)nc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C21H28N4O3/c1-15(2)28-18-6-4-17(5-7-18)23-19-14-16(3)22-20(24-19)25-10-8-21(9-11-25)26-12-13-27-21/h4-7,14-15H,8-13H2,1-3H3,(H,22,23,24)
InChIKeyYWVTUCYQSCGSPV-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.66
Rot. Bonds5

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine (PubChem CID 112922997) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
PubChem CID112922997
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
SMILESCc1cc(Nc2ccc(OC(C)C)cc2)nc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C21H28N4O3/c1-15(2)28-18-6-4-17(5-7-18)23-19-14-16(3)22-20(24-19)25-10-8-21(9-11-25)26-12-13-27-21/h4-7,14-15H,8-13H2,1-3H3,(H,22,23,24)
InChIKeyYWVTUCYQSCGSPV-UHFFFAOYSA-N
XLogP3.66
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 112922971
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112923013
2-(4-ethylpiperazin-1-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 112914411
N-(2-chlorophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-4-amine
CID 112922979
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 112875084
2-(2-ethylpiperidin-1-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 112925995
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(4-propan-2-yloxyanilino)pyrazin-2-yl]methanone
CID 109286005
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112875048
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109331795
2-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 53047890
6-methyl-2-morpholin-4-yl-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109324299
2-methyl-N-(4-propan-2-yloxyphenyl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868535

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine (CID 112922997) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine is Cc1cc(Nc2ccc(OC(C)C)cc2)nc(N2CCC3(CC2)OCCO3)n1.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine?
The InChIKey is YWVTUCYQSCGSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15(2)28-18-6-4-17(5-7-18)23-19-14-16(3)22-20(24-19)25-10-8-21(9-11-25)26-12-13-27-21/h4-7,14-15H,8-13H2,1-3H3,(H,22,23,24).
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine has a molecular weight of 384.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 112922997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).