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

C24H25N7O2 — CID 90182313

IUPAC5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCCn1nnnc1-c1ccc(-c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc(OC)cn2)cc1
InChIInChI=1S/C24H25N7O2/c1-4-31-23(28-29-30-31)17-7-5-16(6-8-17)21-13-25-15(2)27-24(21)33-14-18-11-20(18)22-10-9-19(32-3)12-26-22/h5-10,12-13,18,20H,4,11,14H2,1-3H3/t18-,20+/m1/s1
InChIKeyHXVPYHOQXZKTMS-QUCCMNQESA-N
MW443.51 g/mol
LogP3.71
Rot. Bonds8

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

5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine (PubChem CID 90182313) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine.

Molecular Properties

Compound Name5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
PubChem CID90182313
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCCn1nnnc1-c1ccc(-c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc(OC)cn2)cc1
InChIInChI=1S/C24H25N7O2/c1-4-31-23(28-29-30-31)17-7-5-16(6-8-17)21-13-25-15(2)27-24(21)33-14-18-11-20(18)22-10-9-19(32-3)12-26-22/h5-10,12-13,18,20H,4,11,14H2,1-3H3/t18-,20+/m1/s1
InChIKeyHXVPYHOQXZKTMS-QUCCMNQESA-N
XLogP3.71
TPSA100.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The IUPAC name of 5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine (CID 90182313) is 5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine.
What is the SMILES notation for 5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The canonical SMILES for 5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine is CCn1nnnc1-c1ccc(-c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc(OC)cn2)cc1.
What is the InChIKey of 5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The InChIKey is HXVPYHOQXZKTMS-QUCCMNQESA-N. The full InChI is InChI=1S/C24H25N7O2/c1-4-31-23(28-29-30-31)17-7-5-16(6-8-17)21-13-25-15(2)27-24(21)33-14-18-11-20(18)22-10-9-19(32-3)12-26-22/h5-10,12-13,18,20H,4,11,14H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of 5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine has a molecular weight of 443.51 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-ethyltetrazol-5-yl)phenyl]-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine is sourced from PubChem (CID 90182313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).