4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline

C22H22N6OS — CID 21004386

IUPAC4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline
SMILESc1cnc(N2CCN(Cc3nc(SCc4ccco4)c4ccccc4n3)CC2)nc1
InChIInChI=1S/C22H22N6OS/c1-2-7-19-18(6-1)21(30-16-17-5-3-14-29-17)26-20(25-19)15-27-10-12-28(13-11-27)22-23-8-4-9-24-22/h1-9,14H,10-13,15-16H2
InChIKeyNVXLFZOUZQPAAO-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.63
Rot. Bonds6

About 4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline

4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline (PubChem CID 21004386) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline.

Molecular Properties

Compound Name4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline
PubChem CID21004386
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline
SMILESc1cnc(N2CCN(Cc3nc(SCc4ccco4)c4ccccc4n3)CC2)nc1
InChIInChI=1S/C22H22N6OS/c1-2-7-19-18(6-1)21(30-16-17-5-3-14-29-17)26-20(25-19)15-27-10-12-28(13-11-27)22-23-8-4-9-24-22/h1-9,14H,10-13,15-16H2
InChIKeyNVXLFZOUZQPAAO-UHFFFAOYSA-N
XLogP3.63
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline with MolForge

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Related Compounds

1-(Furan-2-yl)-2-quinazolin-4-ylsulfanylethanone
CID 2386629
N-(furan-2-ylmethyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 3235115
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylpropan-1-one
CID 40102854
N-(furan-2-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 9101783
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 4803398
2-(Furan-3-ylsulfanyl)-quinazoline
CID 139231126
4-[[1-(Difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-(furan-2-yl)quinazoline
CID 16232332
N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
CID 17561960
4-(Furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)quinazoline
CID 21003260
4-(Furan-2-ylmethylsulfanyl)-6-methyl-2-(trifluoromethyl)quinazoline
CID 21003666
1-[4-(2-Fluorophenyl)piperazin-1-yl]-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylethanone
CID 24585532
2-[2-(Furan-2-yl)quinazolin-4-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 24585534

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline?
The IUPAC name of 4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline (CID 21004386) is 4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline.
What is the SMILES notation for 4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline?
The canonical SMILES for 4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline is c1cnc(N2CCN(Cc3nc(SCc4ccco4)c4ccccc4n3)CC2)nc1.
What is the InChIKey of 4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline?
The InChIKey is NVXLFZOUZQPAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-2-7-19-18(6-1)21(30-16-17-5-3-14-29-17)26-20(25-19)15-27-10-12-28(13-11-27)22-23-8-4-9-24-22/h1-9,14H,10-13,15-16H2.
What are the key properties of 4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline?
4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline has a molecular weight of 418.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylsulfanyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazoline is sourced from PubChem (CID 21004386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).