4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine

C24H26ClN5O2 — CID 167032805

IUPAC4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NC2CC3(C2)CN(OCCCl)C3)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H26ClN5O2/c25-10-11-31-30-14-24(15-30)12-18(13-24)29-23-21(22(26)27-16-28-23)17-6-8-20(9-7-17)32-19-4-2-1-3-5-19/h1-9,16,18H,10-15H2,(H3,26,27,28,29)
InChIKeyFUWOIEZRMNMHFT-UHFFFAOYSA-N
MW451.96 g/mol
LogP4.56
Rot. Bonds8

About 4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine

4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 167032805) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine
PubChem CID167032805
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Name4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NC2CC3(C2)CN(OCCCl)C3)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H26ClN5O2/c25-10-11-31-30-14-24(15-30)12-18(13-24)29-23-21(22(26)27-16-28-23)17-6-8-20(9-7-17)32-19-4-2-1-3-5-19/h1-9,16,18H,10-15H2,(H3,26,27,28,29)
InChIKeyFUWOIEZRMNMHFT-UHFFFAOYSA-N
XLogP4.56
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide
CID 86721805
5-(4-phenoxyphenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 71092816
4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile
CID 86721846
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 71093028
5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine
CID 174725088
5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine
CID 71092961
methyl (3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 71092984
N-[(1S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 129133289
1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one
CID 126625160
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 78080160
trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide
CID 71092765
N-[(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 86721764

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine (CID 167032805) is 4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine is Nc1ncnc(NC2CC3(C2)CN(OCCCl)C3)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is FUWOIEZRMNMHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c25-10-11-31-30-14-24(15-30)12-18(13-24)29-23-21(22(26)27-16-28-23)17-6-8-20(9-7-17)32-19-4-2-1-3-5-19/h1-9,16,18H,10-15H2,(H3,26,27,28,29).
What are the key properties of 4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine?
4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 451.96 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 167032805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).