4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C24H28F2N10O2 — CID 66852298

IUPAC4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(Nc2cnc(CCN(C)C)nc2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H28F2N10O2/c1-34(2)8-7-18-27-13-15(14-28-18)29-22-31-23(35-9-11-38-12-10-35)33-24(32-22)36-16-5-4-6-17(37-3)19(16)30-21(36)20(25)26/h4-6,13-14,20H,7-12H2,1-3H3,(H,29,31,32,33)
InChIKeyKYHQRTDPBSAWPC-UHFFFAOYSA-N
MW526.55 g/mol
LogP2.63
Rot. Bonds9

About 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 66852298) has the molecular formula C24H28F2N10O2 and a molecular weight of 526.55 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID66852298
Molecular FormulaC24H28F2N10O2
Molecular Weight526.55 g/mol
Exact Mass526.24
IUPAC Name4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(Nc2cnc(CCN(C)C)nc2)nc(N2CCOCC2)n1
InChIInChI=1S/C24H28F2N10O2/c1-34(2)8-7-18-27-13-15(14-28-18)29-22-31-23(35-9-11-38-12-10-35)33-24(32-22)36-16-5-4-6-17(37-3)19(16)30-21(36)20(25)26/h4-6,13-14,20H,7-12H2,1-3H3,(H,29,31,32,33)
InChIKeyKYHQRTDPBSAWPC-UHFFFAOYSA-N
XLogP2.63
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 66852298) is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is COc1cccc2c1nc(C(F)F)n2-c1nc(Nc2cnc(CCN(C)C)nc2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is KYHQRTDPBSAWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N10O2/c1-34(2)8-7-18-27-13-15(14-28-18)29-22-31-23(35-9-11-38-12-10-35)33-24(32-22)36-16-5-4-6-17(37-3)19(16)30-21(36)20(25)26/h4-6,13-14,20H,7-12H2,1-3H3,(H,29,31,32,33).
What are the key properties of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 526.55 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66852298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).