2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal

C22H28N6O2 — CID 153387509

IUPAC2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal
SMILESC=CC=O.CNc1ccc(C(=O)N2CCCC(C)C2)cc1.N#Cc1cnc(N)nc1
InChIInChI=1S/C14H20N2O.C5H4N4.C3H4O/c1-11-4-3-9-16(10-11)14(17)12-5-7-13(15-2)8-6-12;6-1-4-2-8-5(7)9-3-4;1-2-3-4/h5-8,11,15H,3-4,9-10H2,1-2H3;2-3H,(H2,7,8,9);2-3H,1H2
InChIKeyBUUQBKQBZDRZRD-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.90
Rot. Bonds3

About 2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal

2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal (PubChem CID 153387509) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal.

Molecular Properties

Compound Name2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal
PubChem CID153387509
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal
SMILESC=CC=O.CNc1ccc(C(=O)N2CCCC(C)C2)cc1.N#Cc1cnc(N)nc1
InChIInChI=1S/C14H20N2O.C5H4N4.C3H4O/c1-11-4-3-9-16(10-11)14(17)12-5-7-13(15-2)8-6-12;6-1-4-2-8-5(7)9-3-4;1-2-3-4/h5-8,11,15H,3-4,9-10H2,1-2H3;2-3H,(H2,7,8,9);2-3H,1H2
InChIKeyBUUQBKQBZDRZRD-UHFFFAOYSA-N
XLogP2.90
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
3-[[6-(3-methylpiperidine-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109196414
4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 155981841
(6-anilino-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 23725328
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
1-[4-[4-(3-methylpiperidine-1-carbonyl)benzoyl]piperazin-1-yl]ethanone
CID 109046471
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
[4-(methylamino)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 62173081
N-(4-cyanophenyl)-4-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109150120
azocan-1-yl-[4-(methylamino)phenyl]methanone
CID 62172991
2,2-dimethyl-5-[[4-(3-methylpiperidine-1-carbonyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537449
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442

Frequently Asked Questions

What is the IUPAC name of 2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal?
The IUPAC name of 2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal (CID 153387509) is 2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal.
What is the SMILES notation for 2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal?
The canonical SMILES for 2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal is C=CC=O.CNc1ccc(C(=O)N2CCCC(C)C2)cc1.N#Cc1cnc(N)nc1.
What is the InChIKey of 2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal?
The InChIKey is BUUQBKQBZDRZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.C5H4N4.C3H4O/c1-11-4-3-9-16(10-11)14(17)12-5-7-13(15-2)8-6-12;6-1-4-2-8-5(7)9-3-4;1-2-3-4/h5-8,11,15H,3-4,9-10H2,1-2H3;2-3H,(H2,7,8,9);2-3H,1H2.
What are the key properties of 2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal?
2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal has a molecular weight of 408.51 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyrimidine-5-carbonitrile;[4-(methylamino)phenyl]-(3-methylpiperidin-1-yl)methanone;prop-2-enal is sourced from PubChem (CID 153387509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).