2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine

C14H13Cl2FN4 — CID 107580777

IUPAC2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2cc(Cl)c(F)c(Cl)c2)nc(C2CC2)n1
InChIInChI=1S/C14H13Cl2FN4/c1-18-11-6-12(21-14(20-11)7-2-3-7)19-8-4-9(15)13(17)10(16)5-8/h4-7H,2-3H2,1H3,(H2,18,19,20,21)
InChIKeyHLJGIIDJZJVADB-UHFFFAOYSA-N
MW327.19 g/mol
LogP4.59
Rot. Bonds4

About 2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine

2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine (PubChem CID 107580777) has the molecular formula C14H13Cl2FN4 and a molecular weight of 327.19 g/mol. Its IUPAC name is 2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
PubChem CID107580777
Molecular FormulaC14H13Cl2FN4
Molecular Weight327.19 g/mol
Exact Mass326.05
IUPAC Name2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2cc(Cl)c(F)c(Cl)c2)nc(C2CC2)n1
InChIInChI=1S/C14H13Cl2FN4/c1-18-11-6-12(21-14(20-11)7-2-3-7)19-8-4-9(15)13(17)10(16)5-8/h4-7H,2-3H2,1H3,(H2,18,19,20,21)
InChIKeyHLJGIIDJZJVADB-UHFFFAOYSA-N
XLogP4.59
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-cyclopropyl-N-(3,5-dichloro-4-fluorophenyl)pyrimidin-4-amine
CID 107576837
2-cyclopropyl-6-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 80956706
4-N-(1,3-benzodioxol-5-yl)-2-cyclopropyl-6-N-methylpyrimidine-4,6-diamine
CID 80956811
6-(3-chloro-2-fluorophenoxy)-2-cyclopropyl-N-methylpyrimidin-4-amine
CID 116691215
6-N,2-dimethyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
CID 80825639
N-(4-chloro-3-methoxyphenyl)-2-cyclopropyl-6-hydrazinylpyrimidin-4-amine
CID 107623692
2-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80960789
3,5-dichloro-4-fluoro-N-methylaniline
CID 103579814
2-cyclopropyl-6-(2,4-dichlorophenyl)-N-methylpyrimidin-4-amine
CID 80952632
2-cyclopropyl-6-(3,5-dichlorophenoxy)-N-methylpyrimidin-4-amine
CID 80966664
6-chloro-2-cyclopropyl-N-(3,4-difluorophenyl)pyrimidin-4-amine
CID 80948296
N-(3-chlorophenyl)-2-cyclopropyl-6-hydrazinylpyrimidin-4-amine
CID 80968707

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine (CID 107580777) is 2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine is CNc1cc(Nc2cc(Cl)c(F)c(Cl)c2)nc(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is HLJGIIDJZJVADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FN4/c1-18-11-6-12(21-14(20-11)7-2-3-7)19-8-4-9(15)13(17)10(16)5-8/h4-7H,2-3H2,1H3,(H2,18,19,20,21).
What are the key properties of 2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine?
2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 327.19 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-N-(3,5-dichloro-4-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 107580777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).