2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine

C8H11ClN4 — CID 131091784

IUPAC2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine
SMILESC=CCN(C)c1nc(Cl)ncc1N
InChIInChI=1S/C8H11ClN4/c1-3-4-13(2)7-6(10)5-11-8(9)12-7/h3,5H,1,4,10H2,2H3
InChIKeyQYLSNPKGUKLHGZ-UHFFFAOYSA-N
MW198.66 g/mol
LogP1.33
Rot. Bonds3

About 2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine

2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine (PubChem CID 131091784) has the molecular formula C8H11ClN4 and a molecular weight of 198.66 g/mol. Its IUPAC name is 2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine
PubChem CID131091784
Molecular FormulaC8H11ClN4
Molecular Weight198.66 g/mol
Exact Mass198.07
IUPAC Name2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine
SMILESC=CCN(C)c1nc(Cl)ncc1N
InChIInChI=1S/C8H11ClN4/c1-3-4-13(2)7-6(10)5-11-8(9)12-7/h3,5H,1,4,10H2,2H3
InChIKeyQYLSNPKGUKLHGZ-UHFFFAOYSA-N
XLogP1.33
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.66
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine (CID 131091784) is 2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine is C=CCN(C)c1nc(Cl)ncc1N.
What is the InChIKey of 2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine?
The InChIKey is QYLSNPKGUKLHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4/c1-3-4-13(2)7-6(10)5-11-8(9)12-7/h3,5H,1,4,10H2,2H3.
What are the key properties of 2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine?
2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine has a molecular weight of 198.66 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-methyl-4-N-prop-2-enylpyrimidine-4,5-diamine is sourced from PubChem (CID 131091784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).