2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine

C14H16ClN3O — CID 89027521

IUPAC2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine
SMILESCCO/C=C/c1cnc(Cl)nc1NC12CC3CC31C2
InChIInChI=1S/C14H16ClN3O/c1-2-19-4-3-9-7-16-12(15)17-11(9)18-14-6-10-5-13(10,14)8-14/h3-4,7,10H,2,5-6,8H2,1H3,(H,16,17,18)/b4-3+
InChIKeyIXTUUNKUEMZELH-ONEGZZNKSA-N
MW277.76 g/mol
LogP3.10
Rot. Bonds5

About 2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine

2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine (PubChem CID 89027521) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is 2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine
PubChem CID89027521
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine
SMILESCCO/C=C/c1cnc(Cl)nc1NC12CC3CC31C2
InChIInChI=1S/C14H16ClN3O/c1-2-19-4-3-9-7-16-12(15)17-11(9)18-14-6-10-5-13(10,14)8-14/h3-4,7,10H,2,5-6,8H2,1H3,(H,16,17,18)/b4-3+
InChIKeyIXTUUNKUEMZELH-ONEGZZNKSA-N
XLogP3.10
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine
CID 123952920
2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-amine
CID 11287109
3-[[2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-yl]amino]propanamide
CID 87563176
2-chloro-4-(2-ethoxyethenyl)pyrimidine
CID 123191191
methyl 2-chloro-5-[(E)-2-ethoxyethenyl]pyridine-4-carboxylate
CID 156504079
N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide
CID 22160583
3-(2-ethoxyethenyl)-6,7-dimethoxyquinolin-4-amine
CID 139490429
2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine
CID 154971249
2-chloro-5-methoxy-N-piperidin-4-ylpyrimidin-4-amine;dihydrochloride
CID 86618550
(tert-butylamino)-[2-chloro-5-[(E)-2-ethoxyethenyl]-4-pyridinyl]methanol
CID 167278323
2-chloro-5-(diethoxymethyl)-N-pentan-3-ylpyrimidin-4-amine
CID 88863966
4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine
CID 46934604

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine (CID 89027521) is 2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine is CCO/C=C/c1cnc(Cl)nc1NC12CC3CC31C2.
What is the InChIKey of 2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine?
The InChIKey is IXTUUNKUEMZELH-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-2-19-4-3-9-7-16-12(15)17-11(9)18-14-6-10-5-13(10,14)8-14/h3-4,7,10H,2,5-6,8H2,1H3,(H,16,17,18)/b4-3+.
What are the key properties of 2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine?
2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine has a molecular weight of 277.76 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine is sourced from PubChem (CID 89027521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).