6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine

C12H18ClN3O — CID 106195868

IUPAC6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine
SMILESC/C=C/CCNc1cc(Cl)nc(COCC)n1
InChIInChI=1S/C12H18ClN3O/c1-3-5-6-7-14-11-8-10(13)15-12(16-11)9-17-4-2/h3,5,8H,4,6-7,9H2,1-2H3,(H,14,15,16)/b5-3+
InChIKeyAVHZCUVCAHLTOR-HWKANZROSA-N
MW255.75 g/mol
LogP3.04
Rot. Bonds7

About 6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine

6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine (PubChem CID 106195868) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine
PubChem CID106195868
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine
SMILESC/C=C/CCNc1cc(Cl)nc(COCC)n1
InChIInChI=1S/C12H18ClN3O/c1-3-5-6-7-14-11-8-10(13)15-12(16-11)9-17-4-2/h3,5,8H,4,6-7,9H2,1-2H3,(H,14,15,16)/b5-3+
InChIKeyAVHZCUVCAHLTOR-HWKANZROSA-N
XLogP3.04
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(ethoxymethyl)-N-(3-ethoxypropyl)pyrimidin-4-amine
CID 113400806
N-(2-but-3-enoxyethyl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine
CID 114184791
N-[6-chloro-2-(ethoxymethyl)pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine
CID 113400798
6-chloro-2-(ethoxymethyl)-N-(2-propan-2-yloxyethyl)pyrimidin-4-amine
CID 113450725
6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine
CID 103669525
6-chloro-2-(ethoxymethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
CID 106432075
6-chloro-N-(3-ethoxypropyl)-2-(methoxymethyl)pyrimidin-4-amine
CID 82463136
6-chloro-2-(ethoxymethyl)-N-[(1-propan-2-ylcyclopropyl)methyl]pyrimidin-4-amine
CID 114114416
6-chloro-2-(ethoxymethyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-amine
CID 106038178
6-chloro-N-[2-(cyclopenten-1-yl)ethyl]-2-(ethoxymethyl)pyrimidin-4-amine
CID 106197293
4-[[[6-chloro-2-(ethoxymethyl)pyrimidin-4-yl]amino]methyl]phenol
CID 106196664
4-[[6-chloro-2-(ethoxymethyl)pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol
CID 106149272

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine (CID 106195868) is 6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine is C/C=C/CCNc1cc(Cl)nc(COCC)n1.
What is the InChIKey of 6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine?
The InChIKey is AVHZCUVCAHLTOR-HWKANZROSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-3-5-6-7-14-11-8-10(13)15-12(16-11)9-17-4-2/h3,5,8H,4,6-7,9H2,1-2H3,(H,14,15,16)/b5-3+.
What are the key properties of 6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine?
6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine has a molecular weight of 255.75 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine is sourced from PubChem (CID 106195868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).