2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine

C7H12ClN3 — CID 122681135

IUPAC2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine
SMILESCC1C=C(N(C)C)NC(Cl)=N1
InChIInChI=1S/C7H12ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4-5H,1-3H3,(H,9,10)
InChIKeyYMWHAZYSZQRRKU-UHFFFAOYSA-N
MW173.65 g/mol
LogP0.98
Rot. Bonds1

About 2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine

2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine (PubChem CID 122681135) has the molecular formula C7H12ClN3 and a molecular weight of 173.65 g/mol. Its IUPAC name is 2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine.

Molecular Properties

Compound Name2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine
PubChem CID122681135
Molecular FormulaC7H12ClN3
Molecular Weight173.65 g/mol
Exact Mass173.07
IUPAC Name2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine
SMILESCC1C=C(N(C)C)NC(Cl)=N1
InChIInChI=1S/C7H12ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4-5H,1-3H3,(H,9,10)
InChIKeyYMWHAZYSZQRRKU-UHFFFAOYSA-N
XLogP0.98
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.65
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine?
The IUPAC name of 2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine (CID 122681135) is 2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine.
What is the SMILES notation for 2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine?
The canonical SMILES for 2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine is CC1C=C(N(C)C)NC(Cl)=N1.
What is the InChIKey of 2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine?
The InChIKey is YMWHAZYSZQRRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4-5H,1-3H3,(H,9,10).
What are the key properties of 2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine?
2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine has a molecular weight of 173.65 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N,4-trimethyl-1,4-dihydropyrimidin-6-amine is sourced from PubChem (CID 122681135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).