4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine

C12H16FN7 — CID 164631223

IUPAC4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine
SMILESCCc1ncnc(N2CC[C@H](Cc3nn[nH]n3)C2)c1F
InChIInChI=1S/C12H16FN7/c1-2-9-11(13)12(15-7-14-9)20-4-3-8(6-20)5-10-16-18-19-17-10/h7-8H,2-6H2,1H3,(H,16,17,18,19)/t8-/m1/s1
InChIKeyPHQNCBAAWZDHKQ-MRVPVSSYSA-N
MW277.31 g/mol
LogP0.76
Rot. Bonds4

About 4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine

4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine (PubChem CID 164631223) has the molecular formula C12H16FN7 and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine
PubChem CID164631223
Molecular FormulaC12H16FN7
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine
SMILESCCc1ncnc(N2CC[C@H](Cc3nn[nH]n3)C2)c1F
InChIInChI=1S/C12H16FN7/c1-2-9-11(13)12(15-7-14-9)20-4-3-8(6-20)5-10-16-18-19-17-10/h7-8H,2-6H2,1H3,(H,16,17,18,19)/t8-/m1/s1
InChIKeyPHQNCBAAWZDHKQ-MRVPVSSYSA-N
XLogP0.76
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine (CID 164631223) is 4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine is CCc1ncnc(N2CC[C@H](Cc3nn[nH]n3)C2)c1F.
What is the InChIKey of 4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine?
The InChIKey is PHQNCBAAWZDHKQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16FN7/c1-2-9-11(13)12(15-7-14-9)20-4-3-8(6-20)5-10-16-18-19-17-10/h7-8H,2-6H2,1H3,(H,16,17,18,19)/t8-/m1/s1.
What are the key properties of 4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine?
4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine has a molecular weight of 277.31 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-fluoro-6-[(3R)-3-(2H-tetrazol-5-ylmethyl)pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 164631223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).