N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide

C20H21FN6O — CID 141483699

IUPACN-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide
SMILESNc1ncc(CNc2ccc(CCNC(=O)c3ccc(F)cc3)cc2)c(N)n1
InChIInChI=1S/C20H21FN6O/c21-16-5-3-14(4-6-16)19(28)24-10-9-13-1-7-17(8-2-13)25-11-15-12-26-20(23)27-18(15)22/h1-8,12,25H,9-11H2,(H,24,28)(H4,22,23,26,27)
InChIKeyBIPZLJDTUHTQAA-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.36
Rot. Bonds7

About N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide

N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide (PubChem CID 141483699) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide
PubChem CID141483699
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC NameN-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide
SMILESNc1ncc(CNc2ccc(CCNC(=O)c3ccc(F)cc3)cc2)c(N)n1
InChIInChI=1S/C20H21FN6O/c21-16-5-3-14(4-6-16)19(28)24-10-9-13-1-7-17(8-2-13)25-11-15-12-26-20(23)27-18(15)22/h1-8,12,25H,9-11H2,(H,24,28)(H4,22,23,26,27)
InChIKeyBIPZLJDTUHTQAA-UHFFFAOYSA-N
XLogP2.36
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-(ethylamino)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 62185962
N-[2-(4-fluorophenyl)ethyl]-5-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189475
4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid
CID 46913625
N-[2-(4-fluorophenyl)ethyl]-5-[(2-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188263
N-[2-(4-fluorophenyl)ethyl]-6-hydrazinylpyridine-3-carboxamide
CID 62237222
4-N-[2-(4-fluorophenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042913
4-(bromomethyl)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 11131484
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
5-(anilinomethyl)pyrimidine-2,4-diamine
CID 516692
2-amino-6-chloro-N-[2-(4-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 62152506
N-[2-(4-fluorophenyl)ethyl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119562
2-[(2-chlorophenyl)methylamino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109257489

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide (CID 141483699) is N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide is Nc1ncc(CNc2ccc(CCNC(=O)c3ccc(F)cc3)cc2)c(N)n1.
What is the InChIKey of N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide?
The InChIKey is BIPZLJDTUHTQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c21-16-5-3-14(4-6-16)19(28)24-10-9-13-1-7-17(8-2-13)25-11-15-12-26-20(23)27-18(15)22/h1-8,12,25H,9-11H2,(H,24,28)(H4,22,23,26,27).
What are the key properties of N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide?
N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide has a molecular weight of 380.43 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 141483699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).