N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide

C18H16F6N8 — CID 174032245

IUPACN-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide
SMILESCC(Nc1ncnc2c(C(F)(F)F)cc(C(F)(F)F)cc12)C(=NC1=NCC=CN1)/N=C/N
InChIInChI=1S/C18H16F6N8/c1-9(14(28-7-25)32-16-26-3-2-4-27-16)31-15-11-5-10(17(19,20)21)6-12(18(22,23)24)13(11)29-8-30-15/h2-3,5-9H,4H2,1H3,(H,29,30,31)(H3,25,26,27,28,32)
InChIKeyWLEODFGNTZQFFV-UHFFFAOYSA-N
MW458.37 g/mol
LogP3.33
Rot. Bonds3

About N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide

N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide (PubChem CID 174032245) has the molecular formula C18H16F6N8 and a molecular weight of 458.37 g/mol. Its IUPAC name is N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide
PubChem CID174032245
Molecular FormulaC18H16F6N8
Molecular Weight458.37 g/mol
Exact Mass458.14
IUPAC NameN-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide
SMILESCC(Nc1ncnc2c(C(F)(F)F)cc(C(F)(F)F)cc12)C(=NC1=NCC=CN1)/N=C/N
InChIInChI=1S/C18H16F6N8/c1-9(14(28-7-25)32-16-26-3-2-4-27-16)31-15-11-5-10(17(19,20)21)6-12(18(22,23)24)13(11)29-8-30-15/h2-3,5-9H,4H2,1H3,(H,29,30,31)(H3,25,26,27,28,32)
InChIKeyWLEODFGNTZQFFV-UHFFFAOYSA-N
XLogP3.33
TPSA112.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide
CID 166568038
N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-[cyclobutyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
CID 156790878
6-methyl-4-propan-2-yl-8-(trifluoromethyl)quinazoline
CID 168917056
8-chloro-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]-6-(trifluoromethyl)quinazolin-4-amine
CID 166567992
N-[(2S)-1-(aminomethylideneamino)-1-[(5-iodo-2-pyridinyl)imino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
CID 139480301
6-chloro-N-[6-(2-methylbutylideneamino)-3-methylideneheptan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine;[methoxy-(6-methylpyrimidin-4-yl)methylidene]phosphane
CID 170633134
6-bromo-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-amine
CID 166567963
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 22541138
methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate
CID 174298372
6-chloro-N-[(1S)-1-[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)quinazolin-4-amine
CID 176683143
6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide
CID 170633154
2-[3-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carbonitrile
CID 166541976

Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide?
The IUPAC name of N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide (CID 174032245) is N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide.
What is the SMILES notation for N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide?
The canonical SMILES for N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide is CC(Nc1ncnc2c(C(F)(F)F)cc(C(F)(F)F)cc12)C(=NC1=NCC=CN1)/N=C/N.
What is the InChIKey of N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide?
The InChIKey is WLEODFGNTZQFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N8/c1-9(14(28-7-25)32-16-26-3-2-4-27-16)31-15-11-5-10(17(19,20)21)6-12(18(22,23)24)13(11)29-8-30-15/h2-3,5-9H,4H2,1H3,(H,29,30,31)(H3,25,26,27,28,32).
What are the key properties of N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide?
N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide has a molecular weight of 458.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-2-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]-N'-(1,4-dihydropyrimidin-2-yl)propanimidamide is sourced from PubChem (CID 174032245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).