N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide

C29H32N6O4 — CID 154995677

IUPACN-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide
SMILESCCNc1cc(C)nc(Nc2ccc(NC(=O)c3ccc(OC)cc3)cc2)n1.COc1ccccc1C(N)=O
InChIInChI=1S/C21H23N5O2.C8H9NO2/c1-4-22-19-13-14(2)23-21(26-19)25-17-9-7-16(8-10-17)24-20(27)15-5-11-18(28-3)12-6-15;1-11-7-5-3-2-4-6(7)8(9)10/h5-13H,4H2,1-3H3,(H,24,27)(H2,22,23,25,26);2-5H,1H3,(H2,9,10)
InChIKeyCSMPOISPAJQEFP-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.02
Rot. Bonds9

About N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide

N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide (PubChem CID 154995677) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide
PubChem CID154995677
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC NameN-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide
SMILESCCNc1cc(C)nc(Nc2ccc(NC(=O)c3ccc(OC)cc3)cc2)n1.COc1ccccc1C(N)=O
InChIInChI=1S/C21H23N5O2.C8H9NO2/c1-4-22-19-13-14(2)23-21(26-19)25-17-9-7-16(8-10-17)24-20(27)15-5-11-18(28-3)12-6-15;1-11-7-5-3-2-4-6(7)8(9)10/h5-13H,4H2,1-3H3,(H,24,27)(H2,22,23,25,26);2-5H,1H3,(H2,9,10)
InChIKeyCSMPOISPAJQEFP-UHFFFAOYSA-N
XLogP5.02
TPSA140.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 44522261
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzamide
CID 18566630
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
CID 122296113
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,3-dimethoxybenzamide
CID 122325626
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 18566628
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide
CID 27621694
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)propanamide
CID 44527739
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930767
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide
CID 121032274
2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide
CID 122325809

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide?
The IUPAC name of N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide (CID 154995677) is N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide.
What is the SMILES notation for N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide?
The canonical SMILES for N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide is CCNc1cc(C)nc(Nc2ccc(NC(=O)c3ccc(OC)cc3)cc2)n1.COc1ccccc1C(N)=O.
What is the InChIKey of N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide?
The InChIKey is CSMPOISPAJQEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.C8H9NO2/c1-4-22-19-13-14(2)23-21(26-19)25-17-9-7-16(8-10-17)24-20(27)15-5-11-18(28-3)12-6-15;1-11-7-5-3-2-4-6(7)8(9)10/h5-13H,4H2,1-3H3,(H,24,27)(H2,22,23,25,26);2-5H,1H3,(H2,9,10).
What are the key properties of N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide?
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide has a molecular weight of 528.61 g/mol, XLogP of 5.02, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methoxybenzamide;2-methoxybenzamide is sourced from PubChem (CID 154995677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).