6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine

C9H13ClN4 — CID 130631728

IUPAC6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine
SMILESC=C(CC)CNc1ncnc(Cl)c1N
InChIInChI=1S/C9H13ClN4/c1-3-6(2)4-12-9-7(11)8(10)13-5-14-9/h5H,2-4,11H2,1H3,(H,12,13,14)
InChIKeyIJUXXGNDKMLMKM-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.09
Rot. Bonds4

About 6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine

6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine (PubChem CID 130631728) has the molecular formula C9H13ClN4 and a molecular weight of 212.68 g/mol. Its IUPAC name is 6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine
PubChem CID130631728
Molecular FormulaC9H13ClN4
Molecular Weight212.68 g/mol
Exact Mass212.08
IUPAC Name6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine
SMILESC=C(CC)CNc1ncnc(Cl)c1N
InChIInChI=1S/C9H13ClN4/c1-3-6(2)4-12-9-7(11)8(10)13-5-14-9/h5H,2-4,11H2,1H3,(H,12,13,14)
InChIKeyIJUXXGNDKMLMKM-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-6-chloropyrimidin-4-yl)amino]-N-propylacetamide
CID 63023413
3-chloro-N-(2-methylidenebutyl)pyrazin-2-amine
CID 131187821
1-[(5-amino-6-chloropyrimidin-4-yl)amino]butan-2-ol
CID 112695149
4-[(5-amino-6-chloropyrimidin-4-yl)amino]butan-2-ol
CID 64927663
3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106275058
4-[(5-amino-6-chloropyrimidin-4-yl)amino]-1-methoxybutan-2-ol
CID 106243066
2-[(5-amino-6-chloropyrimidin-4-yl)amino]butan-1-ol
CID 60726864
2-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-ethylpropane-1,3-diol
CID 107864514
6-methoxy-4-N-(2-methylprop-2-enyl)pyrimidine-4,5-diamine
CID 114615244
4-(2-tert-butylhydrazinyl)-6-chloropyrimidin-5-amine
CID 23477594
2-[(5-amino-6-chloropyrimidin-4-yl)amino]-N-(1-hydroxy-4-methoxybutan-2-yl)acetamide
CID 138013300
6-chloro-4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]pyrimidine-4,5-diamine
CID 106369356

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine (CID 130631728) is 6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine is C=C(CC)CNc1ncnc(Cl)c1N.
What is the InChIKey of 6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine?
The InChIKey is IJUXXGNDKMLMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4/c1-3-6(2)4-12-9-7(11)8(10)13-5-14-9/h5H,2-4,11H2,1H3,(H,12,13,14).
What are the key properties of 6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-diamine?
6-chloro-4-N-(2-methylidenebutyl)pyrimidine-4,5-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-(2-methylidenebutyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 130631728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).