N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide

C18H24F3N7O2 — CID 130340337

IUPACN-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide
SMILESCOc1cc(N(C)CCN(C)C)c(NC=O)cc1Nc1ncc(C(F)(F)F)c(N)n1
InChIInChI=1S/C18H24F3N7O2/c1-27(2)5-6-28(3)14-8-15(30-4)13(7-12(14)24-10-29)25-17-23-9-11(16(22)26-17)18(19,20)21/h7-10H,5-6H2,1-4H3,(H,24,29)(H3,22,23,25,26)
InChIKeyXRBWZOMERMBTOS-UHFFFAOYSA-N
MW427.43 g/mol
LogP2.40
Rot. Bonds9

About N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide

N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide (PubChem CID 130340337) has the molecular formula C18H24F3N7O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide.

Molecular Properties

Compound NameN-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide
PubChem CID130340337
Molecular FormulaC18H24F3N7O2
Molecular Weight427.43 g/mol
Exact Mass427.19
IUPAC NameN-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide
SMILESCOc1cc(N(C)CCN(C)C)c(NC=O)cc1Nc1ncc(C(F)(F)F)c(N)n1
InChIInChI=1S/C18H24F3N7O2/c1-27(2)5-6-28(3)14-8-15(30-4)13(7-12(14)24-10-29)25-17-23-9-11(16(22)26-17)18(19,20)21/h7-10H,5-6H2,1-4H3,(H,24,29)(H3,22,23,25,26)
InChIKeyXRBWZOMERMBTOS-UHFFFAOYSA-N
XLogP2.40
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[4-[5,7-difluoro-6-(trifluoromethyl)-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide
CID 130340112
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide
CID 166917941
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-4,6-dimethoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]formamide
CID 130340331
N-[2-[4-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
CID 141454073
N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130196997
N-[3-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-ethyl-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135680
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 121280187
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[2-[2-methoxy-4-(oxolan-3-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 141454069
N-[5-[[4-(5-chloro-3-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 121280191
1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine
CID 142342796
N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide
CID 167008657
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-fluoroanilino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 156853929

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide?
The IUPAC name of N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide (CID 130340337) is N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide.
What is the SMILES notation for N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide?
The canonical SMILES for N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide is COc1cc(N(C)CCN(C)C)c(NC=O)cc1Nc1ncc(C(F)(F)F)c(N)n1.
What is the InChIKey of N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide?
The InChIKey is XRBWZOMERMBTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N7O2/c1-27(2)5-6-28(3)14-8-15(30-4)13(7-12(14)24-10-29)25-17-23-9-11(16(22)26-17)18(19,20)21/h7-10H,5-6H2,1-4H3,(H,24,29)(H3,22,23,25,26).
What are the key properties of N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide?
N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide has a molecular weight of 427.43 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide is sourced from PubChem (CID 130340337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).