1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone

C21H26N4O3 — CID 109327801

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone
SMILESCc1ccc(CNc2nc(C)cc(C(=O)N3CCC4(CC3)OCCO4)n2)cc1
InChIInChI=1S/C21H26N4O3/c1-15-3-5-17(6-4-15)14-22-20-23-16(2)13-18(24-20)19(26)25-9-7-21(8-10-25)27-11-12-28-21/h3-6,13H,7-12,14H2,1-2H3,(H,22,23,24)
InChIKeyJNLKMYPFCSRARB-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.68
Rot. Bonds4

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone (PubChem CID 109327801) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone
PubChem CID109327801
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone
SMILESCc1ccc(CNc2nc(C)cc(C(=O)N3CCC4(CC3)OCCO4)n2)cc1
InChIInChI=1S/C21H26N4O3/c1-15-3-5-17(6-4-15)14-22-20-23-16(2)13-18(24-20)19(26)25-9-7-21(8-10-25)27-11-12-28-21/h3-6,13H,7-12,14H2,1-2H3,(H,22,23,24)
InChIKeyJNLKMYPFCSRARB-UHFFFAOYSA-N
XLogP2.68
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109329875
1-[4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109326676
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109327790
[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322458
[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325870
1-[4-[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109326662
[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324376
[2-(2,4-difluoroanilino)-6-methylpyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109331884
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(4-methylphenyl)methyl]pyridine-2-carboxamide
CID 109085941
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 109105272
[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322449
N-[(4-chlorophenyl)methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-2-amine
CID 112918084

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone (CID 109327801) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone is Cc1ccc(CNc2nc(C)cc(C(=O)N3CCC4(CC3)OCCO4)n2)cc1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone?
The InChIKey is JNLKMYPFCSRARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15-3-5-17(6-4-15)14-22-20-23-16(2)13-18(24-20)19(26)25-9-7-21(8-10-25)27-11-12-28-21/h3-6,13H,7-12,14H2,1-2H3,(H,22,23,24).
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone has a molecular weight of 382.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 109327801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).