5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine

C23H21F2N7O2 — CID 90182179

IUPAC5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(-c3nnn(C(F)F)n3)cc2)nc1
InChIInChI=1S/C23H21F2N7O2/c1-13-26-11-19(14-3-5-15(6-4-14)21-29-31-32(30-21)23(24)25)22(28-13)34-12-16-9-18(16)20-8-7-17(33-2)10-27-20/h3-8,10-11,16,18,23H,9,12H2,1-2H3/t16-,18+/m1/s1
InChIKeyCOISVOJIBDNYSR-AEFFLSMTSA-N
MW465.46 g/mol
LogP4.09
Rot. Bonds8

About 5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine

5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine (PubChem CID 90182179) has the molecular formula C23H21F2N7O2 and a molecular weight of 465.46 g/mol. Its IUPAC name is 5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine.

Molecular Properties

Compound Name5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
PubChem CID90182179
Molecular FormulaC23H21F2N7O2
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Name5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(-c3nnn(C(F)F)n3)cc2)nc1
InChIInChI=1S/C23H21F2N7O2/c1-13-26-11-19(14-3-5-15(6-4-14)21-29-31-32(30-21)23(24)25)22(28-13)34-12-16-9-18(16)20-8-7-17(33-2)10-27-20/h3-8,10-11,16,18,23H,9,12H2,1-2H3/t16-,18+/m1/s1
InChIKeyCOISVOJIBDNYSR-AEFFLSMTSA-N
XLogP4.09
TPSA100.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The IUPAC name of 5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine (CID 90182179) is 5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine.
What is the SMILES notation for 5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The canonical SMILES for 5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(-c3nnn(C(F)F)n3)cc2)nc1.
What is the InChIKey of 5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The InChIKey is COISVOJIBDNYSR-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H21F2N7O2/c1-13-26-11-19(14-3-5-15(6-4-14)21-29-31-32(30-21)23(24)25)22(28-13)34-12-16-9-18(16)20-8-7-17(33-2)10-27-20/h3-8,10-11,16,18,23H,9,12H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of 5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine has a molecular weight of 465.46 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine is sourced from PubChem (CID 90182179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).