2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine

C18H27N7O2 — CID 126445987

IUPAC2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine
SMILESCOCc1nc([C@@H]2CCOC2)cc(N2CCN(CCn3cncn3)CC2)n1
InChIInChI=1S/C18H27N7O2/c1-26-12-17-21-16(15-2-9-27-11-15)10-18(22-17)24-6-3-23(4-7-24)5-8-25-14-19-13-20-25/h10,13-15H,2-9,11-12H2,1H3/t15-/m1/s1
InChIKeyZSSTYASUKOYXQM-OAHLLOKOSA-N
MW373.46 g/mol
LogP0.54
Rot. Bonds7

About 2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine

2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine (PubChem CID 126445987) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine
PubChem CID126445987
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine
SMILESCOCc1nc([C@@H]2CCOC2)cc(N2CCN(CCn3cncn3)CC2)n1
InChIInChI=1S/C18H27N7O2/c1-26-12-17-21-16(15-2-9-27-11-15)10-18(22-17)24-6-3-23(4-7-24)5-8-25-14-19-13-20-25/h10,13-15H,2-9,11-12H2,1H3/t15-/m1/s1
InChIKeyZSSTYASUKOYXQM-OAHLLOKOSA-N
XLogP0.54
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine (CID 126445987) is 2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine is COCc1nc([C@@H]2CCOC2)cc(N2CCN(CCn3cncn3)CC2)n1.
What is the InChIKey of 2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine?
The InChIKey is ZSSTYASUKOYXQM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-26-12-17-21-16(15-2-9-27-11-15)10-18(22-17)24-6-3-23(4-7-24)5-8-25-14-19-13-20-25/h10,13-15H,2-9,11-12H2,1H3/t15-/m1/s1.
What are the key properties of 2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine?
2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine has a molecular weight of 373.46 g/mol, XLogP of 0.54, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-4-[(3S)-oxolan-3-yl]-6-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 126445987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).