N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide

C26H29Cl2F2N3O2Si — CID 58464422

IUPACN-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide
SMILESC[C@H](CN(C(=O)c1c(Cl)ncnc1Cl)c1ccc(-c2c(F)cccc2F)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H29Cl2F2N3O2Si/c1-16(35-36(5,6)26(2,3)4)14-33(25(34)22-23(27)31-15-32-24(22)28)18-12-10-17(11-13-18)21-19(29)8-7-9-20(21)30/h7-13,15-16H,14H2,1-6H3/t16-/m1/s1
InChIKeyLYQBBXFHIDXHQQ-MRXNPFEDSA-N
MW552.53 g/mol
LogP7.79
Rot. Bonds7

About N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide

N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 58464422) has the molecular formula C26H29Cl2F2N3O2Si and a molecular weight of 552.53 g/mol. Its IUPAC name is N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide
PubChem CID58464422
Molecular FormulaC26H29Cl2F2N3O2Si
Molecular Weight552.53 g/mol
Exact Mass551.14
IUPAC NameN-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide
SMILESC[C@H](CN(C(=O)c1c(Cl)ncnc1Cl)c1ccc(-c2c(F)cccc2F)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H29Cl2F2N3O2Si/c1-16(35-36(5,6)26(2,3)4)14-33(25(34)22-23(27)31-15-32-24(22)28)18-12-10-17(11-13-18)21-19(29)8-7-9-20(21)30/h7-13,15-16H,14H2,1-6H3/t16-/m1/s1
InChIKeyLYQBBXFHIDXHQQ-MRXNPFEDSA-N
XLogP7.79
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide (CID 58464422) is N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide is C[C@H](CN(C(=O)c1c(Cl)ncnc1Cl)c1ccc(-c2c(F)cccc2F)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is LYQBBXFHIDXHQQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29Cl2F2N3O2Si/c1-16(35-36(5,6)26(2,3)4)14-33(25(34)22-23(27)31-15-32-24(22)28)18-12-10-17(11-13-18)21-19(29)8-7-9-20(21)30/h7-13,15-16H,14H2,1-6H3/t16-/m1/s1.
What are the key properties of N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide?
N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 552.53 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 58464422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).