4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine

C8H12F2N6 — CID 178106065

IUPAC4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine
SMILES[H]/N=C/c1c(N)nc(N)nc1N(C)CC(F)F
InChIInChI=1S/C8H12F2N6/c1-16(3-5(9)10)7-4(2-11)6(12)14-8(13)15-7/h2,5,11H,3H2,1H3,(H4,12,13,14,15)/b11-2+
InChIKeyUSBXBUICVUCNFV-BIIKFXOESA-N
MW230.22 g/mol
LogP0.34
Rot. Bonds4

About 4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine

4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine (PubChem CID 178106065) has the molecular formula C8H12F2N6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine
PubChem CID178106065
Molecular FormulaC8H12F2N6
Molecular Weight230.22 g/mol
Exact Mass230.11
IUPAC Name4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine
SMILES[H]/N=C/c1c(N)nc(N)nc1N(C)CC(F)F
InChIInChI=1S/C8H12F2N6/c1-16(3-5(9)10)7-4(2-11)6(12)14-8(13)15-7/h2,5,11H,3H2,1H3,(H4,12,13,14,15)/b11-2+
InChIKeyUSBXBUICVUCNFV-BIIKFXOESA-N
XLogP0.34
TPSA104.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine (CID 178106065) is 4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine is [H]/N=C/c1c(N)nc(N)nc1N(C)CC(F)F.
What is the InChIKey of 4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine?
The InChIKey is USBXBUICVUCNFV-BIIKFXOESA-N. The full InChI is InChI=1S/C8H12F2N6/c1-16(3-5(9)10)7-4(2-11)6(12)14-8(13)15-7/h2,5,11H,3H2,1H3,(H4,12,13,14,15)/b11-2+.
What are the key properties of 4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine?
4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine has a molecular weight of 230.22 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoroethyl)-5-methanimidoyl-4-N-methylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 178106065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).