4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine

C13H18F3N5 — CID 155198950

IUPAC4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine
SMILESC=C/C(=N\c1c(C)nc(N)nc1NCCCC)C(F)(F)F
InChIInChI=1S/C13H18F3N5/c1-4-6-7-18-11-10(8(3)19-12(17)21-11)20-9(5-2)13(14,15)16/h5H,2,4,6-7H2,1,3H3,(H3,17,18,19,21)/b20-9+
InChIKeyRBDGJHNNAOHLBT-AWQFTUOYSA-N
MW301.32 g/mol
LogP3.40
Rot. Bonds6

About 4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine

4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine (PubChem CID 155198950) has the molecular formula C13H18F3N5 and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine
PubChem CID155198950
Molecular FormulaC13H18F3N5
Molecular Weight301.32 g/mol
Exact Mass301.15
IUPAC Name4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine
SMILESC=C/C(=N\c1c(C)nc(N)nc1NCCCC)C(F)(F)F
InChIInChI=1S/C13H18F3N5/c1-4-6-7-18-11-10(8(3)19-12(17)21-11)20-9(5-2)13(14,15)16/h5H,2,4,6-7H2,1,3H3,(H3,17,18,19,21)/b20-9+
InChIKeyRBDGJHNNAOHLBT-AWQFTUOYSA-N
XLogP3.40
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine (CID 155198950) is 4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine is C=C/C(=N\c1c(C)nc(N)nc1NCCCC)C(F)(F)F.
What is the InChIKey of 4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine?
The InChIKey is RBDGJHNNAOHLBT-AWQFTUOYSA-N. The full InChI is InChI=1S/C13H18F3N5/c1-4-6-7-18-11-10(8(3)19-12(17)21-11)20-9(5-2)13(14,15)16/h5H,2,4,6-7H2,1,3H3,(H3,17,18,19,21)/b20-9+.
What are the key properties of 4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine?
4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine has a molecular weight of 301.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine is sourced from PubChem (CID 155198950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).