6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide

C27H30F3N7O — CID 145120569

IUPAC6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide
SMILESO=CNc1cccc(C(F)(F)F)c1.[H]/N=C(\C#Cc1cc(NC)ccc1C)c1c(NC)ncnc1NC(C)C
InChIInChI=1S/C19H24N6.C8H6F3NO/c1-12(2)25-19-17(18(22-5)23-11-24-19)16(20)9-7-14-10-15(21-4)8-6-13(14)3;9-8(10,11)6-2-1-3-7(4-6)12-5-13/h6,8,10-12,20-21H,1-5H3,(H2,22,23,24,25);1-5H,(H,12,13)/b20-16+;
InChIKeyKSZTZWQTIGWMEP-QTNJPTFUSA-N
MW525.58 g/mol
LogP5.38
Rot. Bonds7

About 6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide

6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide (PubChem CID 145120569) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is 6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide.

Molecular Properties

Compound Name6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide
PubChem CID145120569
Molecular FormulaC27H30F3N7O
Molecular Weight525.58 g/mol
Exact Mass525.25
IUPAC Name6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide
SMILESO=CNc1cccc(C(F)(F)F)c1.[H]/N=C(\C#Cc1cc(NC)ccc1C)c1c(NC)ncnc1NC(C)C
InChIInChI=1S/C19H24N6.C8H6F3NO/c1-12(2)25-19-17(18(22-5)23-11-24-19)16(20)9-7-14-10-15(21-4)8-6-13(14)3;9-8(10,11)6-2-1-3-7(4-6)12-5-13/h6,8,10-12,20-21H,1-5H3,(H2,22,23,24,25);1-5H,(H,12,13)/b20-16+;
InChIKeyKSZTZWQTIGWMEP-QTNJPTFUSA-N
XLogP5.38
TPSA114.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 145120433
N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 145120432
1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143978753
3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 130404988
[4-methyl-3-(methylamino)anilino]-[3-(trifluoromethyl)anilino]methanol
CID 162611504
[6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium
CID 145120356
5-methyl-2-N-propan-2-yl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 143939193
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
4-N-(2-methylphenyl)-5-nitro-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22531903
N-[5-[1-amino-1-[4-[[hydroxy-[3-(trifluoromethyl)anilino]methyl]amino]phenyl]ethyl]-6-(propan-2-ylamino)pyrimidin-4-yl]cyclopentanecarboxamide
CID 163623054
1-N-methyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 117027255
N-(3-formamidophenyl)-3-(trifluoromethyl)benzamide
CID 86646005

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide?
The IUPAC name of 6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide (CID 145120569) is 6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide.
What is the SMILES notation for 6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide?
The canonical SMILES for 6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide is O=CNc1cccc(C(F)(F)F)c1.[H]/N=C(\C#Cc1cc(NC)ccc1C)c1c(NC)ncnc1NC(C)C.
What is the InChIKey of 6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide?
The InChIKey is KSZTZWQTIGWMEP-QTNJPTFUSA-N. The full InChI is InChI=1S/C19H24N6.C8H6F3NO/c1-12(2)25-19-17(18(22-5)23-11-24-19)16(20)9-7-14-10-15(21-4)8-6-13(14)3;9-8(10,11)6-2-1-3-7(4-6)12-5-13/h6,8,10-12,20-21H,1-5H3,(H2,22,23,24,25);1-5H,(H,12,13)/b20-16+;.
What are the key properties of 6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide?
6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide has a molecular weight of 525.58 g/mol, XLogP of 5.38, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]-4-N-propan-2-ylpyrimidine-4,6-diamine;N-[3-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 145120569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).