(1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine

C12H17F3N4 — CID 146489722

IUPAC(1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine
SMILESCNC(C)/C=C\C=C(/N)C1=CNC(C(F)(F)F)=NC1
InChIInChI=1S/C12H17F3N4/c1-8(17-2)4-3-5-10(16)9-6-18-11(19-7-9)12(13,14)15/h3-6,8,17H,7,16H2,1-2H3,(H,18,19)/b4-3-,10-5-
InChIKeyJZQSJYLDZHXJNX-QQTPKPIZSA-N
MW274.29 g/mol
LogP1.44
Rot. Bonds4

About (1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine

(1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine (PubChem CID 146489722) has the molecular formula C12H17F3N4 and a molecular weight of 274.29 g/mol. Its IUPAC name is (1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine.

Molecular Properties

Compound Name(1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine
PubChem CID146489722
Molecular FormulaC12H17F3N4
Molecular Weight274.29 g/mol
Exact Mass274.14
IUPAC Name(1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine
SMILESCNC(C)/C=C\C=C(/N)C1=CNC(C(F)(F)F)=NC1
InChIInChI=1S/C12H17F3N4/c1-8(17-2)4-3-5-10(16)9-6-18-11(19-7-9)12(13,14)15/h3-6,8,17H,7,16H2,1-2H3,(H,18,19)/b4-3-,10-5-
InChIKeyJZQSJYLDZHXJNX-QQTPKPIZSA-N
XLogP1.44
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine?
The IUPAC name of (1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine (CID 146489722) is (1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine.
What is the SMILES notation for (1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine?
The canonical SMILES for (1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine is CNC(C)/C=C\C=C(/N)C1=CNC(C(F)(F)F)=NC1.
What is the InChIKey of (1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine?
The InChIKey is JZQSJYLDZHXJNX-QQTPKPIZSA-N. The full InChI is InChI=1S/C12H17F3N4/c1-8(17-2)4-3-5-10(16)9-6-18-11(19-7-9)12(13,14)15/h3-6,8,17H,7,16H2,1-2H3,(H,18,19)/b4-3-,10-5-.
What are the key properties of (1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine?
(1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine has a molecular weight of 274.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine is sourced from PubChem (CID 146489722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).