4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline

C18H24F2N6 — CID 127804988

IUPAC4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(c(N3CCN(Cc4nccn4C(F)F)CC3)n1)CCCC2
InChIInChI=1S/C18H24F2N6/c1-13-22-15-5-3-2-4-14(15)17(23-13)25-10-8-24(9-11-25)12-16-21-6-7-26(16)18(19)20/h6-7,18H,2-5,8-12H2,1H3
InChIKeyIGOZBNQYDYALEU-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.58
Rot. Bonds4

About 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline

4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline (PubChem CID 127804988) has the molecular formula C18H24F2N6 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
PubChem CID127804988
Molecular FormulaC18H24F2N6
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(c(N3CCN(Cc4nccn4C(F)F)CC3)n1)CCCC2
InChIInChI=1S/C18H24F2N6/c1-13-22-15-5-3-2-4-14(15)17(23-13)25-10-8-24(9-11-25)12-16-21-6-7-26(16)18(19)20/h6-7,18H,2-5,8-12H2,1H3
InChIKeyIGOZBNQYDYALEU-UHFFFAOYSA-N
XLogP2.58
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline (CID 127804988) is 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline is Cc1nc2c(c(N3CCN(Cc4nccn4C(F)F)CC3)n1)CCCC2.
What is the InChIKey of 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
The InChIKey is IGOZBNQYDYALEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N6/c1-13-22-15-5-3-2-4-14(15)17(23-13)25-10-8-24(9-11-25)12-16-21-6-7-26(16)18(19)20/h6-7,18H,2-5,8-12H2,1H3.
What are the key properties of 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 362.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 127804988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).