6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine

C16H19Cl3N4 — CID 134100680

IUPAC6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine
SMILESCC(C)c1nc(N)nc(N)c1CCCc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H19Cl3N4/c1-8(2)14-10(15(20)23-16(21)22-14)5-3-4-9-6-12(18)13(19)7-11(9)17/h6-8H,3-5H2,1-2H3,(H4,20,21,22,23)
InChIKeyXQQZAKABOFSYNF-UHFFFAOYSA-N
MW373.72 g/mol
LogP4.90
Rot. Bonds5

About 6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine

6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine (PubChem CID 134100680) has the molecular formula C16H19Cl3N4 and a molecular weight of 373.72 g/mol. Its IUPAC name is 6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine
PubChem CID134100680
Molecular FormulaC16H19Cl3N4
Molecular Weight373.72 g/mol
Exact Mass372.07
IUPAC Name6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine
SMILESCC(C)c1nc(N)nc(N)c1CCCc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H19Cl3N4/c1-8(2)14-10(15(20)23-16(21)22-14)5-3-4-9-6-12(18)13(19)7-11(9)17/h6-8H,3-5H2,1-2H3,(H4,20,21,22,23)
InChIKeyXQQZAKABOFSYNF-UHFFFAOYSA-N
XLogP4.90
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.72
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine (CID 134100680) is 6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine is CC(C)c1nc(N)nc(N)c1CCCc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine?
The InChIKey is XQQZAKABOFSYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3N4/c1-8(2)14-10(15(20)23-16(21)22-14)5-3-4-9-6-12(18)13(19)7-11(9)17/h6-8H,3-5H2,1-2H3,(H4,20,21,22,23).
What are the key properties of 6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine?
6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine has a molecular weight of 373.72 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-5-[3-(2,4,5-trichlorophenyl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134100680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).