N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide

C21H22FN5O2 — CID 122296425

IUPACN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3cc(N(C)C)nc(C)n3)cc2)cc1F
InChIInChI=1S/C21H22FN5O2/c1-13-23-19(12-20(24-13)27(2)3)25-15-6-8-16(9-7-15)26-21(28)14-5-10-18(29-4)17(22)11-14/h5-12H,1-4H3,(H,26,28)(H,23,24,25)
InChIKeyAWBLYPSQXSSUFG-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.99
Rot. Bonds6

About N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide

N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide (PubChem CID 122296425) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide
PubChem CID122296425
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3cc(N(C)C)nc(C)n3)cc2)cc1F
InChIInChI=1S/C21H22FN5O2/c1-13-23-19(12-20(24-13)27(2)3)25-15-6-8-16(9-7-15)26-21(28)14-5-10-18(29-4)17(22)11-14/h5-12H,1-4H3,(H,26,28)(H,23,24,25)
InChIKeyAWBLYPSQXSSUFG-UHFFFAOYSA-N
XLogP3.99
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide?
The IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide (CID 122296425) is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(Nc3cc(N(C)C)nc(C)n3)cc2)cc1F.
What is the InChIKey of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide?
The InChIKey is AWBLYPSQXSSUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-13-23-19(12-20(24-13)27(2)3)25-15-6-8-16(9-7-15)26-21(28)14-5-10-18(29-4)17(22)11-14/h5-12H,1-4H3,(H,26,28)(H,23,24,25).
What are the key properties of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide?
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide has a molecular weight of 395.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 122296425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).