3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide

C21H24N4O2 — CID 171140030

IUPAC3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide
SMILESNc1ncc(C=CC(=O)NC2CC3(CCCCC3)Oc3ccccc32)cn1
InChIInChI=1S/C21H24N4O2/c22-20-23-13-15(14-24-20)8-9-19(26)25-17-12-21(10-4-1-5-11-21)27-18-7-3-2-6-16(17)18/h2-3,6-9,13-14,17H,1,4-5,10-12H2,(H,25,26)(H2,22,23,24)
InChIKeyYJAGBNCKWSIUNI-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.41
Rot. Bonds3

About 3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide

3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide (PubChem CID 171140030) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide.

Molecular Properties

Compound Name3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide
PubChem CID171140030
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide
SMILESNc1ncc(C=CC(=O)NC2CC3(CCCCC3)Oc3ccccc32)cn1
InChIInChI=1S/C21H24N4O2/c22-20-23-13-15(14-24-20)8-9-19(26)25-17-12-21(10-4-1-5-11-21)27-18-7-3-2-6-16(17)18/h2-3,6-9,13-14,17H,1,4-5,10-12H2,(H,25,26)(H2,22,23,24)
InChIKeyYJAGBNCKWSIUNI-UHFFFAOYSA-N
XLogP3.41
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylprop-2-enamide
CID 143840043
2-amino-4-methyl-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]pyrimidine-5-carboxamide
CID 99934057
1-amino-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylcyclopentane-1-carboxamide
CID 119341963
2-hydroxy-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylacetamide
CID 86285388
2-hydroxy-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 99974584
3-amino-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylpropanamide;hydrochloride
CID 119341948
N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]pyridine-3-carboxamide
CID 100628157
1-propyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylurea
CID 126468272
2-(2-fluorophenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133166982
2-(4-ethylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133224868
(2S)-2-amino-3-methyl-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylbutanamide
CID 119341975
3-amino-2-methyl-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylbutanamide
CID 120502115

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide?
The IUPAC name of 3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide (CID 171140030) is 3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide.
What is the SMILES notation for 3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide?
The canonical SMILES for 3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide is Nc1ncc(C=CC(=O)NC2CC3(CCCCC3)Oc3ccccc32)cn1.
What is the InChIKey of 3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide?
The InChIKey is YJAGBNCKWSIUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c22-20-23-13-15(14-24-20)8-9-19(26)25-17-12-21(10-4-1-5-11-21)27-18-7-3-2-6-16(17)18/h2-3,6-9,13-14,17H,1,4-5,10-12H2,(H,25,26)(H2,22,23,24).
What are the key properties of 3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide?
3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide has a molecular weight of 364.45 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopyrimidin-5-yl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylprop-2-enamide is sourced from PubChem (CID 171140030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).