6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine

C9H13ClN4 — CID 103669525

IUPAC6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine
SMILESC/C=C/CCNc1cc(Cl)nc(N)n1
InChIInChI=1S/C9H13ClN4/c1-2-3-4-5-12-8-6-7(10)13-9(11)14-8/h2-3,6H,4-5H2,1H3,(H3,11,12,13,14)/b3-2+
InChIKeyDOBZMEGFEFPFGO-NSCUHMNNSA-N
MW212.68 g/mol
LogP2.09
Rot. Bonds4

About 6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine

6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine (PubChem CID 103669525) has the molecular formula C9H13ClN4 and a molecular weight of 212.68 g/mol. Its IUPAC name is 6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine
PubChem CID103669525
Molecular FormulaC9H13ClN4
Molecular Weight212.68 g/mol
Exact Mass212.08
IUPAC Name6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine
SMILESC/C=C/CCNc1cc(Cl)nc(N)n1
InChIInChI=1S/C9H13ClN4/c1-2-3-4-5-12-8-6-7(10)13-9(11)14-8/h2-3,6H,4-5H2,1H3,(H3,11,12,13,14)/b3-2+
InChIKeyDOBZMEGFEFPFGO-NSCUHMNNSA-N
XLogP2.09
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.09
H-Bond Donors ≤ 52
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-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195868
6-chloro-4-N-dodecylpyrimidine-2,4-diamine
CID 15428977
5-[(2-amino-6-chloropyrimidin-4-yl)amino]pentan-2-ol
CID 107269286
6-chloro-4-N-(2,2-dimethylbutyl)pyrimidine-2,4-diamine
CID 103463549
6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine
CID 79040692
6-chloro-4-N-[2-(2-methylphenoxy)ethyl]pyrimidine-2,4-diamine
CID 47298970
6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate
CID 7013708
5-[(2-amino-6-chloropyrimidin-4-yl)amino]-2-methylpentan-1-ol
CID 103858567
6-chloro-4-N-[(1-methylcyclopentyl)methyl]pyrimidine-2,4-diamine
CID 78952257
6-chloro-4-N-(3,3-diphenylpropyl)pyrimidine-2,4-diamine
CID 100566790
6-chloro-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-2,4-diamine
CID 133354069
6-chloro-4-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrimidine-2,4-diamine
CID 80734968

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine (CID 103669525) is 6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine is C/C=C/CCNc1cc(Cl)nc(N)n1.
What is the InChIKey of 6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine?
The InChIKey is DOBZMEGFEFPFGO-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13ClN4/c1-2-3-4-5-12-8-6-7(10)13-9(11)14-8/h2-3,6H,4-5H2,1H3,(H3,11,12,13,14)/b3-2+.
What are the key properties of 6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine has a molecular weight of 212.68 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 103669525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).