tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate

C21H26FN5O3 — CID 122462463

IUPACtert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1(C)C(=O)NCc1cc(-c2ccc(CF)nc2)ncn1
InChIInChI=1S/C21H26FN5O3/c1-20(2,3)30-19(29)27-8-7-21(27,4)18(28)24-12-16-9-17(26-13-25-16)14-5-6-15(10-22)23-11-14/h5-6,9,11,13H,7-8,10,12H2,1-4H3,(H,24,28)
InChIKeyCQTCRRVZKWDMQD-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate

tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate (PubChem CID 122462463) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate
PubChem CID122462463
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Nametert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1(C)C(=O)NCc1cc(-c2ccc(CF)nc2)ncn1
InChIInChI=1S/C21H26FN5O3/c1-20(2,3)30-19(29)27-8-7-21(27,4)18(28)24-12-16-9-17(26-13-25-16)14-5-6-15(10-22)23-11-14/h5-6,9,11,13H,7-8,10,12H2,1-4H3,(H,24,28)
InChIKeyCQTCRRVZKWDMQD-UHFFFAOYSA-N
XLogP3.02
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate (CID 122462463) is tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1(C)C(=O)NCc1cc(-c2ccc(CF)nc2)ncn1.
What is the InChIKey of tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate?
The InChIKey is CQTCRRVZKWDMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-20(2,3)30-19(29)27-8-7-21(27,4)18(28)24-12-16-9-17(26-13-25-16)14-5-6-15(10-22)23-11-14/h5-6,9,11,13H,7-8,10,12H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate?
tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 122462463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).