methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate

C25H25N3O6 — CID 171887008

IUPACmethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C25H25N3O6/c1-33-24(31)23-27-12-15(13-28-23)22(30)21(29)10-11-26-25(32)34-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,12-13,20-22,29-30H,10-11,14H2,1H3,(H,26,32)
InChIKeyHFPIQKLMVMZIFY-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.59
Rot. Bonds8

About methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate

methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate (PubChem CID 171887008) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate
PubChem CID171887008
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Namemethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C25H25N3O6/c1-33-24(31)23-27-12-15(13-28-23)22(30)21(29)10-11-26-25(32)34-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,12-13,20-22,29-30H,10-11,14H2,1H3,(H,26,32)
InChIKeyHFPIQKLMVMZIFY-UHFFFAOYSA-N
XLogP2.59
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886378
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate
CID 171887497
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171886469
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate
CID 171887245
methyl 6-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyridine-3-carboxylate
CID 171887266
methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]pyridine-2-carboxylate
CID 170834626
methyl 6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indazole-4-carboxylate
CID 171887610
9H-fluoren-9-ylmethyl N-[4-(4-acetamidophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887128
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate
CID 171887579

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate (CID 171887008) is methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate is COC(=O)c1ncc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cn1.
What is the InChIKey of methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate?
The InChIKey is HFPIQKLMVMZIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-33-24(31)23-27-12-15(13-28-23)22(30)21(29)10-11-26-25(32)34-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,12-13,20-22,29-30H,10-11,14H2,1H3,(H,26,32).
What are the key properties of methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate?
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 171887008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).